REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1pn3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVLITGCGS RGDTEPLVAL AARLRELGAD ARMCLPPDYV ERCAEVGVPM DATA SEQUENCE VPVGRAVRAG AREPGELPPG AAEVVTEVVA EWFDKVPAAI EGCDAVVTTG DATA SEQUENCE LLPAAVAVRS MAEKLGIPYR YTVLSPDHLP SEQSQAERDM YNQGADRLFG DATA SEQUENCE DAVNSHRASI GLPPVEHLYD YGYTDQPWLA ADPVLSPLRP TDLGTVQTGA DATA SEQUENCE WILPDERPLS AELEAFLAAG STPVYVGFGS SSRPATADAA KMAIKAVRAS DATA SEQUENCE GRRIVLSRGW ADLVLPDDGA DCFVVGEVNL QELFGRVAAA IHHDSAGTTL DATA SEQUENCE LAMRAGIPQI VVRRVVDNVV EQAYHADRVA ELGVGVAVDG PVPTIDSLSA DATA SEQUENCE ALDTALAPEI RARATTVADT IRADGTTVAA QLLFDAVSLE K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 R N 3.465 123.955 120.500 -0.017 0.000 2.574 2 R HA 0.855 5.195 4.340 0.000 0.000 0.288 2 R C -2.227 174.065 176.300 -0.013 0.000 1.004 2 R CA -0.542 55.551 56.100 -0.010 0.000 0.895 2 R CB 2.307 32.603 30.300 -0.007 0.000 1.191 2 R HN 0.582 nan 8.270 nan 0.000 0.444 3 V N 4.664 124.570 119.914 -0.013 0.000 2.735 3 V HA 0.484 4.604 4.120 0.000 0.000 0.310 3 V C -0.751 175.336 176.094 -0.011 0.000 1.061 3 V CA -1.021 61.268 62.300 -0.018 0.000 0.913 3 V CB 1.816 33.622 31.823 -0.029 0.000 1.005 3 V HN 0.626 nan 8.190 nan 0.000 0.428 4 L N 5.275 126.495 121.223 -0.006 0.000 2.307 4 L HA 0.691 5.031 4.340 0.000 0.000 0.284 4 L C -0.704 176.166 176.870 0.001 0.000 1.023 4 L CA 0.093 54.938 54.840 0.010 0.000 0.810 4 L CB 1.188 43.264 42.059 0.029 0.000 1.231 4 L HN 0.570 nan 8.230 nan 0.000 0.423 5 I N 4.407 124.985 120.570 0.013 0.000 2.410 5 I HA 0.380 4.550 4.170 0.000 0.000 0.286 5 I C -0.354 175.787 176.117 0.041 0.000 1.009 5 I CA -0.353 60.952 61.300 0.007 0.000 1.111 5 I CB 1.801 39.804 38.000 0.004 0.000 1.262 5 I HN 0.531 nan 8.210 nan 0.000 0.443 6 T N 3.869 118.442 114.554 0.031 0.000 2.918 6 T HA 0.847 5.197 4.350 0.000 0.000 0.286 6 T C 0.001 174.700 174.700 -0.001 0.000 1.026 6 T CA -0.683 61.463 62.100 0.077 0.000 1.031 6 T CB 2.106 71.011 68.868 0.062 0.000 1.046 6 T HN 0.903 nan 8.240 nan 0.000 0.479 7 G N -0.668 108.161 108.800 0.047 0.000 2.519 7 G HA2 0.487 4.447 3.960 0.000 0.000 0.292 7 G HA3 0.487 4.447 3.960 0.000 0.000 0.292 7 G C -1.692 173.260 174.900 0.087 0.000 1.507 7 G CA -0.426 44.660 45.100 -0.023 0.000 0.806 7 G HN 0.945 nan 8.290 nan 0.000 0.523 8 C N 1.367 120.693 119.300 0.043 0.000 3.140 8 C HA 0.887 5.347 4.460 0.000 0.000 0.374 8 C C 0.432 175.492 174.990 0.117 0.000 1.055 8 C CA 0.894 60.007 59.018 0.157 0.000 1.315 8 C CB -0.141 27.714 27.740 0.192 0.000 1.732 8 C HN 2.082 nan 8.230 nan 0.000 0.532 9 G N 3.039 111.929 108.800 0.152 0.000 2.490 9 G HA2 0.629 4.589 3.960 0.000 0.000 0.308 9 G HA3 0.629 4.589 3.960 0.000 0.000 0.308 9 G C -0.239 174.790 174.900 0.214 0.000 1.286 9 G CA 0.272 45.456 45.100 0.139 0.000 0.825 9 G HN 1.526 nan 8.290 nan 0.000 0.479 10 S N -0.619 115.148 115.700 0.113 0.000 2.658 10 S HA 0.086 4.556 4.470 0.000 0.000 0.249 10 S C 1.574 176.172 174.600 -0.004 0.000 1.363 10 S CA 0.756 58.944 58.200 -0.020 0.000 0.964 10 S CB 0.727 63.807 63.200 -0.199 0.000 0.973 10 S HN 0.900 nan 8.310 nan 0.000 0.588 11 R N -0.012 120.375 120.500 -0.188 0.000 2.148 11 R HA 0.015 4.355 4.340 0.000 0.000 0.223 11 R C 2.215 178.456 176.300 -0.098 0.000 1.088 11 R CA 1.134 57.243 56.100 0.015 0.000 0.985 11 R CB -1.164 29.142 30.300 0.011 0.000 0.880 11 R HN 0.845 nan 8.270 nan 0.000 0.451 12 G N -0.139 108.571 108.800 -0.150 0.000 2.534 12 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 12 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 12 G C 0.717 175.522 174.900 -0.158 0.000 1.128 12 G CA 0.566 45.579 45.100 -0.144 0.000 0.784 12 G HN 0.318 nan 8.290 nan 0.000 0.542 13 D N -0.229 120.081 120.400 -0.151 0.000 2.305 13 D HA 0.017 4.657 4.640 0.000 0.000 0.206 13 D C 2.347 178.529 176.300 -0.196 0.000 0.974 13 D CA 0.847 54.746 54.000 -0.169 0.000 0.871 13 D CB 0.204 40.932 40.800 -0.120 0.000 0.947 13 D HN 0.205 nan 8.370 nan 0.000 0.516 14 T N 0.587 114.997 114.554 -0.240 0.000 2.953 14 T HA -0.026 4.324 4.350 0.000 0.000 0.247 14 T C 1.678 176.255 174.700 -0.204 0.000 1.029 14 T CA 0.275 62.167 62.100 -0.346 0.000 1.144 14 T CB 0.322 68.659 68.868 -0.887 0.000 0.870 14 T HN -0.041 nan 8.240 nan 0.000 0.446 15 E N 1.263 121.382 120.200 -0.135 0.000 2.114 15 E HA -0.131 4.219 4.350 0.000 0.000 0.199 15 E C -0.592 175.999 176.600 -0.015 0.000 1.008 15 E CA 1.596 57.962 56.400 -0.056 0.000 0.810 15 E CB -1.449 28.226 29.700 -0.042 0.000 0.739 15 E HN 0.387 nan 8.360 nan 0.000 0.456 16 P HA -0.113 nan 4.420 nan 0.000 0.217 16 P C 1.659 179.110 177.300 0.250 0.000 1.150 16 P CA 0.994 64.149 63.100 0.092 0.000 0.832 16 P CB -0.097 31.555 31.700 -0.081 0.000 0.787 17 L N -1.440 119.858 121.223 0.125 0.000 2.056 17 L HA -0.118 4.222 4.340 0.000 0.000 0.207 17 L C 2.304 179.212 176.870 0.063 0.000 1.078 17 L CA 1.196 56.116 54.840 0.133 0.000 0.749 17 L CB -1.152 40.920 42.059 0.021 0.000 0.901 17 L HN -0.138 nan 8.230 nan 0.000 0.433 18 V N 0.276 120.203 119.914 0.020 0.000 2.407 18 V HA -0.262 3.858 4.120 0.000 0.000 0.248 18 V C 2.759 178.862 176.094 0.015 0.000 1.055 18 V CA 1.724 64.030 62.300 0.010 0.000 1.049 18 V CB -0.812 31.014 31.823 0.005 0.000 0.662 18 V HN 0.465 nan 8.190 nan 0.000 0.455 19 A N -0.167 122.677 122.820 0.040 0.000 1.898 19 A HA -0.165 4.155 4.320 0.000 0.000 0.216 19 A C 2.147 179.716 177.584 -0.025 0.000 1.181 19 A CA 1.902 53.956 52.037 0.028 0.000 0.620 19 A CB -0.540 18.509 19.000 0.081 0.000 0.819 19 A HN 0.434 nan 8.150 nan 0.000 0.442 20 L N -0.121 121.077 121.223 -0.041 0.000 2.017 20 L HA -0.080 4.260 4.340 0.000 0.000 0.208 20 L C 2.684 179.469 176.870 -0.142 0.000 1.073 20 L CA 2.263 56.971 54.840 -0.219 0.000 0.745 20 L CB -0.816 41.022 42.059 -0.368 0.000 0.894 20 L HN 0.345 nan 8.230 nan 0.000 0.432 21 A N -0.678 122.099 122.820 -0.071 0.000 1.933 21 A HA -0.082 4.238 4.320 0.000 0.000 0.218 21 A C 2.436 179.995 177.584 -0.043 0.000 1.175 21 A CA 1.740 53.747 52.037 -0.049 0.000 0.628 21 A CB -1.123 17.865 19.000 -0.021 0.000 0.814 21 A HN 0.568 nan 8.150 nan 0.000 0.444 22 A N -0.286 122.513 122.820 -0.036 0.000 1.902 22 A HA -0.137 4.183 4.320 0.000 0.000 0.217 22 A C 2.186 179.745 177.584 -0.043 0.000 1.181 22 A CA 2.068 54.087 52.037 -0.029 0.000 0.623 22 A CB -0.405 18.583 19.000 -0.020 0.000 0.818 22 A HN 0.449 nan 8.150 nan 0.000 0.443 23 R N -0.065 120.396 120.500 -0.065 0.000 2.092 23 R HA 0.053 4.393 4.340 0.000 0.000 0.231 23 R C 1.877 178.133 176.300 -0.074 0.000 1.119 23 R CA 1.381 57.434 56.100 -0.078 0.000 0.970 23 R CB -0.815 29.415 30.300 -0.117 0.000 0.864 23 R HN 0.512 nan 8.270 nan 0.000 0.440 24 L N 0.637 121.813 121.223 -0.079 0.000 1.994 24 L HA -0.195 4.145 4.340 0.000 0.000 0.208 24 L C 2.441 179.291 176.870 -0.034 0.000 1.071 24 L CA 2.128 56.933 54.840 -0.059 0.000 0.745 24 L CB -0.448 41.575 42.059 -0.059 0.000 0.892 24 L HN 0.279 nan 8.230 nan 0.000 0.431 25 R N -0.131 120.351 120.500 -0.030 0.000 2.285 25 R HA -0.165 4.176 4.340 0.000 0.000 0.213 25 R C 1.813 178.102 176.300 -0.019 0.000 1.068 25 R CA 1.206 57.295 56.100 -0.018 0.000 1.004 25 R CB -0.465 29.826 30.300 -0.014 0.000 0.873 25 R HN 0.449 nan 8.270 nan 0.000 0.467 26 E N 1.641 121.825 120.200 -0.027 0.000 2.158 26 E HA -0.045 4.305 4.350 0.000 0.000 0.191 26 E C 1.529 178.113 176.600 -0.027 0.000 0.982 26 E CA 0.481 56.865 56.400 -0.027 0.000 0.823 26 E CB 0.135 29.815 29.700 -0.033 0.000 0.766 26 E HN 0.402 nan 8.360 nan 0.000 0.468 27 L N -0.847 120.358 121.223 -0.030 0.000 2.591 27 L HA 0.250 4.590 4.340 0.000 0.000 0.228 27 L C 1.500 178.363 176.870 -0.011 0.000 1.133 27 L CA 0.531 55.354 54.840 -0.027 0.000 0.880 27 L CB 0.414 42.452 42.059 -0.036 0.000 1.033 27 L HN 0.454 nan 8.230 nan 0.000 0.450 28 G N -0.590 108.206 108.800 -0.007 0.000 2.278 28 G HA2 -0.233 3.727 3.960 0.000 0.000 0.210 28 G HA3 -0.233 3.727 3.960 0.000 0.000 0.210 28 G C 0.511 175.417 174.900 0.010 0.000 1.000 28 G CA -0.103 44.999 45.100 0.003 0.000 0.635 28 G HN 0.436 nan 8.290 nan 0.000 0.495 29 A N -0.094 122.733 122.820 0.012 0.000 2.325 29 A HA 0.567 4.887 4.320 0.000 0.000 0.260 29 A C 0.102 177.687 177.584 0.001 0.000 1.133 29 A CA 1.038 53.084 52.037 0.015 0.000 0.801 29 A CB 0.308 19.319 19.000 0.018 0.000 1.092 29 A HN 0.510 nan 8.150 nan 0.000 0.504 30 D N -1.669 118.731 120.400 -0.001 0.000 2.481 30 D HA 0.658 5.298 4.640 0.000 0.000 0.244 30 D C -0.769 175.526 176.300 -0.008 0.000 1.057 30 D CA 0.441 54.439 54.000 -0.004 0.000 0.848 30 D CB 1.756 42.556 40.800 -0.001 0.000 1.388 30 D HN 0.768 nan 8.370 nan 0.000 0.475 31 A N 3.214 126.030 122.820 -0.008 0.000 2.427 31 A HA 0.788 5.108 4.320 0.000 0.000 0.298 31 A C -0.663 176.920 177.584 -0.001 0.000 1.036 31 A CA -0.765 51.267 52.037 -0.009 0.000 0.701 31 A CB 1.286 20.274 19.000 -0.020 0.000 1.250 31 A HN 0.528 nan 8.150 nan 0.000 0.412 32 R N 1.142 121.645 120.500 0.004 0.000 2.892 32 R HA 0.836 5.176 4.340 0.000 0.000 0.265 32 R C -0.836 175.477 176.300 0.021 0.000 1.025 32 R CA -0.710 55.398 56.100 0.013 0.000 0.982 32 R CB 2.083 32.392 30.300 0.015 0.000 1.185 32 R HN 0.761 nan 8.270 nan 0.000 0.484 33 M N 0.426 120.044 119.600 0.029 0.000 2.619 33 M HA 0.467 4.947 4.480 0.000 0.000 0.297 33 M C -1.262 175.074 176.300 0.060 0.000 1.229 33 M CA -0.821 54.507 55.300 0.045 0.000 0.860 33 M CB 2.665 35.289 32.600 0.041 0.000 1.741 33 M HN 0.537 nan 8.290 nan 0.000 0.462 34 C N 3.239 122.603 119.300 0.106 0.000 2.407 34 C HA 0.779 5.239 4.460 0.000 0.000 0.328 34 C C -0.679 174.442 174.990 0.219 0.000 1.137 34 C CA -0.655 58.437 59.018 0.123 0.000 1.390 34 C CB -0.019 27.861 27.740 0.235 0.000 1.989 34 C HN 0.711 nan 8.230 nan 0.000 0.432 35 L N 4.392 125.697 121.223 0.137 0.000 2.409 35 L HA 0.676 5.016 4.340 0.000 0.000 0.255 35 L C -2.440 174.549 176.870 0.198 0.000 1.027 35 L CA -2.015 52.964 54.840 0.231 0.000 0.834 35 L CB 1.955 44.140 42.059 0.209 0.000 1.426 35 L HN 0.225 nan 8.230 nan 0.000 0.411 36 P HA 0.118 nan 4.420 nan 0.000 0.269 36 P C -2.347 175.027 177.300 0.123 0.000 1.215 36 P CA -1.319 61.896 63.100 0.191 0.000 0.780 36 P CB 0.176 32.030 31.700 0.257 0.000 0.898 37 P HA -0.228 nan 4.420 nan 0.000 0.219 37 P C 0.995 178.231 177.300 -0.107 0.000 1.145 37 P CA 1.522 64.598 63.100 -0.040 0.000 0.813 37 P CB -0.203 31.459 31.700 -0.062 0.000 0.771 38 D N -1.425 118.839 120.400 -0.227 0.000 2.158 38 D HA -0.194 4.447 4.640 0.000 0.000 0.197 38 D C 0.919 176.883 176.300 -0.559 0.000 0.995 38 D CA 1.405 55.094 54.000 -0.518 0.000 0.846 38 D CB -0.459 39.799 40.800 -0.903 0.000 0.941 38 D HN 0.398 nan 8.370 nan 0.000 0.456 39 Y N 0.646 120.981 120.300 0.059 0.000 2.532 39 Y HA 0.083 4.633 4.550 0.000 0.000 0.283 39 Y C 2.071 177.992 175.900 0.036 0.000 1.181 39 Y CA -0.464 57.673 58.100 0.062 0.000 1.256 39 Y CB -0.340 38.168 38.460 0.080 0.000 1.112 39 Y HN -0.148 nan 8.280 nan 0.000 0.521 40 V N -1.988 117.973 119.914 0.077 0.000 2.261 40 V HA -0.242 3.878 4.120 0.000 0.000 0.246 40 V C 1.849 177.972 176.094 0.048 0.000 1.047 40 V CA 1.942 64.274 62.300 0.054 0.000 1.015 40 V CB -0.419 31.412 31.823 0.012 0.000 0.642 40 V HN 0.351 nan 8.190 nan 0.000 0.446 41 E N 0.290 120.508 120.200 0.029 0.000 2.058 41 E HA -0.274 4.076 4.350 0.000 0.000 0.194 41 E C 2.397 179.028 176.600 0.050 0.000 0.997 41 E CA 1.745 58.162 56.400 0.028 0.000 0.801 41 E CB -0.267 29.441 29.700 0.013 0.000 0.746 41 E HN 0.515 nan 8.360 nan 0.000 0.450 42 R N 0.992 121.542 120.500 0.083 0.000 2.083 42 R HA -0.148 4.192 4.340 0.000 0.000 0.237 42 R C 2.222 178.572 176.300 0.082 0.000 1.137 42 R CA 1.848 58.009 56.100 0.101 0.000 0.951 42 R CB -1.104 29.301 30.300 0.176 0.000 0.851 42 R HN 0.233 nan 8.270 nan 0.000 0.434 43 C N -0.290 119.066 119.300 0.094 0.000 2.432 43 C HA 0.018 4.478 4.460 0.000 0.000 0.277 43 C C 2.790 177.805 174.990 0.042 0.000 1.249 43 C CA 0.906 59.964 59.018 0.066 0.000 1.725 43 C CB -1.343 26.440 27.740 0.072 0.000 2.028 43 C HN 0.679 nan 8.230 nan 0.000 0.477 44 A N 0.041 122.884 122.820 0.038 0.000 1.972 44 A HA -0.239 4.081 4.320 0.000 0.000 0.219 44 A C 2.107 179.704 177.584 0.021 0.000 1.169 44 A CA 1.951 54.003 52.037 0.024 0.000 0.635 44 A CB -0.673 18.338 19.000 0.019 0.000 0.810 44 A HN 0.749 nan 8.150 nan 0.000 0.446 45 E N -0.333 119.882 120.200 0.026 0.000 2.077 45 E HA -0.127 4.223 4.350 0.000 0.000 0.193 45 E C 1.492 178.102 176.600 0.017 0.000 0.989 45 E CA 1.503 57.916 56.400 0.022 0.000 0.800 45 E CB -0.050 29.667 29.700 0.028 0.000 0.746 45 E HN 0.324 nan 8.360 nan 0.000 0.452 46 V N -0.203 119.723 119.914 0.021 0.000 3.406 46 V HA 0.093 4.213 4.120 0.000 0.000 0.263 46 V C 1.319 177.418 176.094 0.009 0.000 1.172 46 V CA 0.918 63.226 62.300 0.014 0.000 1.140 46 V CB 0.208 32.041 31.823 0.016 0.000 0.784 46 V HN 0.590 nan 8.190 nan 0.000 0.467 47 G N 0.502 109.309 108.800 0.012 0.000 2.149 47 G HA2 -0.198 3.762 3.960 0.000 0.000 0.235 47 G HA3 -0.198 3.762 3.960 0.000 0.000 0.235 47 G C 0.005 174.910 174.900 0.007 0.000 1.018 47 G CA 0.123 45.228 45.100 0.008 0.000 0.728 47 G HN 0.418 nan 8.290 nan 0.000 0.508 48 V N 2.563 122.484 119.914 0.012 0.000 2.347 48 V HA 0.475 4.595 4.120 0.000 0.000 0.280 48 V C -1.275 174.828 176.094 0.016 0.000 1.021 48 V CA -1.644 60.663 62.300 0.011 0.000 0.847 48 V CB 1.726 33.556 31.823 0.012 0.000 0.990 48 V HN 0.271 nan 8.190 nan 0.000 0.444 49 P HA 0.098 nan 4.420 nan 0.000 0.265 49 P C -0.679 176.631 177.300 0.018 0.000 1.193 49 P CA 0.150 63.257 63.100 0.012 0.000 0.765 49 P CB 0.882 32.587 31.700 0.008 0.000 0.823 50 M N 3.138 122.750 119.600 0.020 0.000 2.470 50 M HA 0.315 4.795 4.480 0.000 0.000 0.285 50 M C -2.069 174.238 176.300 0.012 0.000 1.213 50 M CA -1.036 54.279 55.300 0.025 0.000 0.901 50 M CB 2.713 35.341 32.600 0.046 0.000 1.718 50 M HN -0.013 nan 8.290 nan 0.000 0.469 51 V N 6.115 126.030 119.914 0.002 0.000 2.384 51 V HA 0.511 4.631 4.120 0.000 0.000 0.287 51 V C -2.142 173.921 176.094 -0.053 0.000 1.020 51 V CA -1.322 60.961 62.300 -0.028 0.000 0.850 51 V CB 1.808 33.606 31.823 -0.042 0.000 0.987 51 V HN 0.638 nan 8.190 nan 0.000 0.436 52 P HA 0.247 nan 4.420 nan 0.000 0.281 52 P C -0.921 176.275 177.300 -0.173 0.000 1.286 52 P CA 0.006 63.060 63.100 -0.076 0.000 0.772 52 P CB 1.398 33.066 31.700 -0.053 0.000 0.862 53 V N 3.772 123.527 119.914 -0.266 0.000 2.588 53 V HA 0.676 4.796 4.120 0.000 0.000 0.304 53 V C 0.796 176.645 176.094 -0.409 0.000 1.042 53 V CA 0.466 62.456 62.300 -0.517 0.000 0.877 53 V CB 1.052 32.190 31.823 -1.142 0.000 0.996 53 V HN 1.035 nan 8.190 nan 0.000 0.425 54 G N 5.536 114.143 108.800 -0.323 0.000 2.645 54 G HA2 -0.201 3.759 3.960 0.000 0.000 0.239 54 G HA3 -0.201 3.759 3.960 0.000 0.000 0.239 54 G C -0.229 174.645 174.900 -0.042 0.000 1.331 54 G CA -0.088 44.933 45.100 -0.132 0.000 0.890 54 G HN 0.776 nan 8.290 nan 0.000 0.572 55 R N -0.014 120.499 120.500 0.021 0.000 2.649 55 R HA 0.600 4.940 4.340 0.000 0.000 0.270 55 R C 0.886 177.200 176.300 0.024 0.000 1.105 55 R CA 0.034 56.146 56.100 0.019 0.000 1.193 55 R CB 0.271 30.594 30.300 0.038 0.000 1.120 55 R HN 1.164 nan 8.270 nan 0.000 0.561 56 A N 0.637 123.449 122.820 -0.014 0.000 2.354 56 A HA 0.238 4.558 4.320 0.000 0.000 0.269 56 A C 1.041 178.612 177.584 -0.022 0.000 1.109 56 A CA -0.681 51.325 52.037 -0.052 0.000 0.800 56 A CB 0.747 19.674 19.000 -0.120 0.000 1.045 56 A HN 0.555 nan 8.150 nan 0.000 0.489 57 V N 2.462 122.377 119.914 0.003 0.000 2.488 57 V HA -0.011 4.109 4.120 0.000 0.000 0.246 57 V C 1.533 177.610 176.094 -0.028 0.000 1.046 57 V CA 1.394 63.762 62.300 0.112 0.000 1.053 57 V CB -0.664 31.378 31.823 0.365 0.000 0.679 57 V HN 0.809 nan 8.190 nan 0.000 0.458 58 R N 0.248 120.490 120.500 -0.430 0.000 2.298 58 R HA 0.390 4.730 4.340 0.000 0.000 0.310 58 R C 1.389 177.471 176.300 -0.364 0.000 1.068 58 R CA 0.439 56.088 56.100 -0.751 0.000 0.957 58 R CB 1.197 30.551 30.300 -1.576 0.000 1.003 58 R HN 0.313 nan 8.270 nan 0.000 0.454 59 A N 4.173 126.872 122.820 -0.201 0.000 1.869 59 A HA -0.195 4.125 4.320 0.000 0.000 0.218 59 A C 1.856 179.351 177.584 -0.148 0.000 1.203 59 A CA 1.939 53.907 52.037 -0.116 0.000 0.638 59 A CB -1.277 17.693 19.000 -0.050 0.000 0.831 59 A HN 0.924 nan 8.150 nan 0.000 0.450 60 G N -1.544 107.146 108.800 -0.183 0.000 2.736 60 G HA2 0.176 4.136 3.960 0.000 0.000 0.206 60 G HA3 0.176 4.136 3.960 0.000 0.000 0.206 60 G C 0.708 175.500 174.900 -0.180 0.000 1.158 60 G CA 1.055 46.056 45.100 -0.165 0.000 0.801 60 G HN 1.218 nan 8.290 nan 0.000 0.528 61 A N -0.590 122.111 122.820 -0.199 0.000 2.605 61 A HA 0.645 4.965 4.320 0.000 0.000 0.292 61 A C 0.715 178.222 177.584 -0.129 0.000 1.055 61 A CA -0.479 51.452 52.037 -0.178 0.000 0.969 61 A CB 0.636 19.490 19.000 -0.243 0.000 1.236 61 A HN 0.306 nan 8.150 nan 0.000 0.534 62 R N 0.200 120.638 120.500 -0.103 0.000 2.855 62 R HA 0.523 4.863 4.340 0.000 0.000 0.266 62 R C -0.996 175.273 176.300 -0.051 0.000 1.034 62 R CA -0.962 55.096 56.100 -0.070 0.000 0.944 62 R CB 0.718 30.983 30.300 -0.059 0.000 1.219 62 R HN 0.154 nan 8.270 nan 0.000 0.474 63 E N 1.546 121.725 120.200 -0.036 0.000 2.415 63 E HA 0.010 4.361 4.350 0.000 0.000 0.262 63 E C -1.701 174.886 176.600 -0.022 0.000 1.038 63 E CA -1.435 54.949 56.400 -0.026 0.000 0.921 63 E CB 0.212 29.901 29.700 -0.018 0.000 0.950 63 E HN 0.343 nan 8.360 nan 0.000 0.438 64 P HA -0.179 nan 4.420 nan 0.000 0.218 64 P C 1.008 178.304 177.300 -0.006 0.000 1.150 64 P CA 1.834 64.926 63.100 -0.014 0.000 0.841 64 P CB 0.256 31.949 31.700 -0.011 0.000 0.784 65 G N -1.252 107.546 108.800 -0.004 0.000 3.044 65 G HA2 -0.004 3.956 3.960 0.000 0.000 0.223 65 G HA3 -0.004 3.956 3.960 0.000 0.000 0.223 65 G C -0.055 174.849 174.900 0.007 0.000 1.123 65 G CA -0.208 44.894 45.100 0.003 0.000 0.765 65 G HN 0.360 nan 8.290 nan 0.000 0.546 66 E N 1.806 122.007 120.200 0.003 0.000 2.104 66 E HA 0.358 4.708 4.350 0.000 0.000 0.278 66 E C 0.078 176.687 176.600 0.015 0.000 1.127 66 E CA -0.591 55.814 56.400 0.009 0.000 0.897 66 E CB 0.794 30.495 29.700 0.002 0.000 1.043 66 E HN 0.086 nan 8.360 nan 0.000 0.410 67 L N 4.312 125.551 121.223 0.026 0.000 2.489 67 L HA 0.092 4.432 4.340 0.000 0.000 0.285 67 L C -1.410 175.486 176.870 0.043 0.000 1.259 67 L CA -1.377 53.485 54.840 0.036 0.000 0.828 67 L CB -0.167 41.919 42.059 0.044 0.000 1.094 67 L HN 0.545 nan 8.230 nan 0.000 0.524 68 P HA 0.074 nan 4.420 nan 0.000 0.272 68 P C -2.263 175.087 177.300 0.084 0.000 1.230 68 P CA -1.361 61.781 63.100 0.071 0.000 0.788 68 P CB 0.185 31.938 31.700 0.088 0.000 0.949 69 P HA -0.111 nan 4.420 nan 0.000 0.222 69 P C 1.463 178.829 177.300 0.111 0.000 1.147 69 P CA 1.484 64.654 63.100 0.117 0.000 0.790 69 P CB -0.542 31.250 31.700 0.154 0.000 0.780 70 G N 0.021 108.888 108.800 0.111 0.000 2.744 70 G HA2 0.150 4.110 3.960 0.000 0.000 0.211 70 G HA3 0.150 4.110 3.960 0.000 0.000 0.211 70 G C 0.744 175.703 174.900 0.099 0.000 1.143 70 G CA 0.226 45.388 45.100 0.103 0.000 0.788 70 G HN 0.458 nan 8.290 nan 0.000 0.534 71 A N 0.556 123.432 122.820 0.093 0.000 2.491 71 A HA 0.604 4.924 4.320 0.000 0.000 0.261 71 A C 1.794 179.433 177.584 0.092 0.000 1.101 71 A CA 0.565 52.653 52.037 0.086 0.000 0.772 71 A CB 0.362 19.407 19.000 0.075 0.000 1.043 71 A HN 0.712 nan 8.150 nan 0.000 0.501 72 A N 3.053 125.931 122.820 0.096 0.000 1.869 72 A HA -0.227 4.093 4.320 0.000 0.000 0.218 72 A C 1.808 179.450 177.584 0.097 0.000 1.203 72 A CA 2.397 54.499 52.037 0.108 0.000 0.638 72 A CB -0.805 18.254 19.000 0.098 0.000 0.831 72 A HN 0.871 nan 8.150 nan 0.000 0.450 73 E N -1.258 118.990 120.200 0.079 0.000 2.257 73 E HA -0.216 4.134 4.350 0.000 0.000 0.229 73 E C 1.538 178.183 176.600 0.075 0.000 1.089 73 E CA 1.704 58.146 56.400 0.069 0.000 0.947 73 E CB -0.601 29.134 29.700 0.058 0.000 0.808 73 E HN 0.396 nan 8.360 nan 0.000 0.471 74 V N 0.198 120.160 119.914 0.079 0.000 3.271 74 V HA 0.056 4.176 4.120 0.000 0.000 0.327 74 V C 1.332 177.484 176.094 0.095 0.000 1.389 74 V CA 0.062 62.411 62.300 0.081 0.000 1.156 74 V CB 0.206 32.072 31.823 0.072 0.000 1.103 74 V HN 0.112 nan 8.190 nan 0.000 0.453 75 V N 1.477 121.456 119.914 0.108 0.000 2.252 75 V HA -0.291 3.829 4.120 0.000 0.000 0.249 75 V C 2.843 179.008 176.094 0.117 0.000 1.056 75 V CA 3.091 65.460 62.300 0.114 0.000 1.022 75 V CB -1.064 30.865 31.823 0.175 0.000 0.641 75 V HN 0.878 nan 8.190 nan 0.000 0.445 76 T N -1.450 113.188 114.554 0.139 0.000 2.699 76 T HA -0.334 4.016 4.350 0.000 0.000 0.268 76 T C 1.788 176.570 174.700 0.136 0.000 1.036 76 T CA 1.910 64.100 62.100 0.149 0.000 1.147 76 T CB -0.580 68.373 68.868 0.141 0.000 0.862 76 T HN 0.645 nan 8.240 nan 0.000 0.446 77 E N 0.781 121.051 120.200 0.116 0.000 2.160 77 E HA -0.145 4.205 4.350 0.000 0.000 0.195 77 E C 2.147 178.818 176.600 0.119 0.000 0.991 77 E CA 1.313 57.778 56.400 0.108 0.000 0.810 77 E CB -0.220 29.531 29.700 0.086 0.000 0.742 77 E HN 0.515 nan 8.360 nan 0.000 0.466 78 V N 0.712 120.704 119.914 0.130 0.000 2.221 78 V HA -0.264 3.856 4.120 0.000 0.000 0.242 78 V C 2.596 178.825 176.094 0.224 0.000 1.041 78 V CA 1.625 64.040 62.300 0.191 0.000 0.995 78 V CB -0.679 31.228 31.823 0.140 0.000 0.635 78 V HN 0.178 nan 8.190 nan 0.000 0.448 79 V N 0.578 120.552 119.914 0.101 0.000 2.311 79 V HA -0.391 3.729 4.120 0.000 0.000 0.256 79 V C 2.680 178.828 176.094 0.090 0.000 1.077 79 V CA 2.485 64.830 62.300 0.075 0.000 1.067 79 V CB -1.418 30.466 31.823 0.101 0.000 0.659 79 V HN 0.606 nan 8.190 nan 0.000 0.451 80 A N -0.186 122.659 122.820 0.041 0.000 1.877 80 A HA -0.261 4.059 4.320 0.000 0.000 0.216 80 A C 2.214 179.859 177.584 0.101 0.000 1.186 80 A CA 2.035 54.070 52.037 -0.003 0.000 0.620 80 A CB -0.562 18.555 19.000 0.195 0.000 0.822 80 A HN 0.600 nan 8.150 nan 0.000 0.443 81 E N -0.694 119.570 120.200 0.106 0.000 2.058 81 E HA -0.227 4.123 4.350 0.000 0.000 0.194 81 E C 1.637 178.207 176.600 -0.050 0.000 0.997 81 E CA 1.923 58.331 56.400 0.013 0.000 0.801 81 E CB -0.472 29.194 29.700 -0.055 0.000 0.746 81 E HN 0.708 nan 8.360 nan 0.000 0.450 82 W N -0.332 120.938 121.300 -0.050 0.000 2.353 82 W HA -0.056 4.604 4.660 0.000 0.000 0.319 82 W C 2.191 178.664 176.519 -0.077 0.000 1.207 82 W CA 1.094 58.378 57.345 -0.102 0.000 1.291 82 W CB -1.103 28.230 29.460 -0.211 0.000 1.159 82 W HN 0.053 nan 8.180 nan 0.000 0.478 83 F N 0.626 120.648 119.950 0.121 0.000 2.271 83 F HA -0.277 4.250 4.527 0.000 0.000 0.302 83 F C 1.976 177.826 175.800 0.083 0.000 1.063 83 F CA 2.046 60.082 58.000 0.060 0.000 1.362 83 F CB -0.888 38.063 39.000 -0.082 0.000 1.060 83 F HN -0.019 nan 8.300 nan 0.000 0.521 84 D N -0.607 119.926 120.400 0.222 0.000 2.197 84 D HA -0.066 4.574 4.640 0.000 0.000 0.212 84 D C 1.952 178.289 176.300 0.063 0.000 0.963 84 D CA 1.192 55.276 54.000 0.140 0.000 0.864 84 D CB 0.049 40.909 40.800 0.100 0.000 1.009 84 D HN 0.096 nan 8.370 nan 0.000 0.479 85 K N -0.341 120.054 120.400 -0.008 0.000 2.284 85 K HA 0.100 4.420 4.320 0.000 0.000 0.198 85 K C 2.028 178.611 176.600 -0.029 0.000 1.048 85 K CA 0.133 56.386 56.287 -0.056 0.000 0.987 85 K CB 0.563 32.965 32.500 -0.163 0.000 0.800 85 K HN -0.003 nan 8.250 nan 0.000 0.486 86 V N 2.071 121.992 119.914 0.012 0.000 2.287 86 V HA -0.203 3.917 4.120 0.000 0.000 0.248 86 V C -1.030 175.100 176.094 0.059 0.000 1.053 86 V CA 1.899 64.236 62.300 0.063 0.000 1.027 86 V CB -1.146 30.754 31.823 0.129 0.000 0.646 86 V HN 0.145 nan 8.190 nan 0.000 0.447 87 P HA -0.333 nan 4.420 nan 0.000 0.219 87 P C 1.711 179.040 177.300 0.048 0.000 1.159 87 P CA 2.709 65.852 63.100 0.072 0.000 0.944 87 P CB -0.291 31.460 31.700 0.086 0.000 0.792 88 A N -1.095 121.746 122.820 0.035 0.000 1.986 88 A HA -0.208 4.112 4.320 0.000 0.000 0.220 88 A C 2.242 179.838 177.584 0.021 0.000 1.171 88 A CA 2.470 54.521 52.037 0.023 0.000 0.640 88 A CB -1.530 17.477 19.000 0.013 0.000 0.811 88 A HN 0.281 nan 8.150 nan 0.000 0.451 89 A N -0.846 121.989 122.820 0.024 0.000 1.911 89 A HA 0.191 4.511 4.320 0.000 0.000 0.212 89 A C 2.080 179.683 177.584 0.032 0.000 1.189 89 A CA 0.972 53.023 52.037 0.025 0.000 0.639 89 A CB -0.432 18.583 19.000 0.025 0.000 0.839 89 A HN 0.528 nan 8.150 nan 0.000 0.449 90 I N 0.091 120.687 120.570 0.042 0.000 2.614 90 I HA -0.098 4.072 4.170 0.000 0.000 0.258 90 I C 0.303 176.441 176.117 0.034 0.000 1.189 90 I CA 0.431 61.757 61.300 0.042 0.000 1.462 90 I CB -0.119 37.914 38.000 0.054 0.000 1.092 90 I HN 0.331 nan 8.210 nan 0.000 0.442 91 E N 0.547 120.766 120.200 0.033 0.000 2.465 91 E HA 0.132 4.482 4.350 0.000 0.000 0.260 91 E C 0.974 177.585 176.600 0.019 0.000 0.980 91 E CA 0.807 57.223 56.400 0.027 0.000 0.927 91 E CB 0.251 29.967 29.700 0.026 0.000 0.934 91 E HN 0.496 nan 8.360 nan 0.000 0.459 92 G N 2.344 111.153 108.800 0.015 0.000 2.159 92 G HA2 -0.303 3.657 3.960 0.000 0.000 0.256 92 G HA3 -0.303 3.657 3.960 0.000 0.000 0.256 92 G C 0.198 175.101 174.900 0.005 0.000 0.977 92 G CA -0.024 45.081 45.100 0.008 0.000 0.652 92 G HN 0.579 nan 8.290 nan 0.000 0.531 93 C N 0.392 119.697 119.300 0.008 0.000 2.351 93 C HA 0.640 5.100 4.460 0.000 0.000 0.359 93 C C 1.225 176.213 174.990 -0.004 0.000 1.193 93 C CA -0.187 58.833 59.018 0.003 0.000 2.270 93 C CB 1.327 29.073 27.740 0.010 0.000 2.369 93 C HN 0.461 nan 8.230 nan 0.000 0.553 94 D N 0.185 120.576 120.400 -0.014 0.000 2.423 94 D HA 0.303 4.943 4.640 0.000 0.000 0.208 94 D C 0.219 176.504 176.300 -0.025 0.000 1.068 94 D CA 0.572 54.557 54.000 -0.026 0.000 0.860 94 D CB 0.639 41.412 40.800 -0.046 0.000 0.992 94 D HN 0.675 nan 8.370 nan 0.000 0.504 95 A N 0.327 123.134 122.820 -0.021 0.000 2.605 95 A HA 0.546 4.866 4.320 0.000 0.000 0.294 95 A C -1.506 176.058 177.584 -0.032 0.000 1.062 95 A CA -0.559 51.460 52.037 -0.029 0.000 0.682 95 A CB 1.512 20.486 19.000 -0.043 0.000 1.278 95 A HN -0.112 nan 8.150 nan 0.000 0.410 96 V N 0.765 120.649 119.914 -0.050 0.000 2.588 96 V HA 0.682 4.802 4.120 0.000 0.000 0.304 96 V C -0.615 175.347 176.094 -0.220 0.000 1.042 96 V CA -0.639 61.626 62.300 -0.059 0.000 0.877 96 V CB 1.646 33.510 31.823 0.067 0.000 0.996 96 V HN 0.794 nan 8.190 nan 0.000 0.425 97 V N 3.299 123.094 119.914 -0.197 0.000 2.531 97 V HA 0.725 4.845 4.120 0.000 0.000 0.301 97 V C -0.042 175.924 176.094 -0.214 0.000 1.034 97 V CA -0.101 62.032 62.300 -0.279 0.000 0.865 97 V CB 2.000 33.749 31.823 -0.123 0.000 0.995 97 V HN 0.994 nan 8.190 nan 0.000 0.424 98 T N 2.579 116.934 114.554 -0.331 0.000 2.838 98 T HA 0.789 5.139 4.350 0.000 0.000 0.292 98 T C -0.944 173.501 174.700 -0.424 0.000 1.113 98 T CA -0.170 61.795 62.100 -0.226 0.000 1.008 98 T CB 2.191 71.025 68.868 -0.056 0.000 1.259 98 T HN 0.860 nan 8.240 nan 0.000 0.520 99 T N -0.337 114.004 114.554 -0.356 0.000 2.775 99 T HA 0.623 4.973 4.350 0.000 0.000 0.320 99 T C -0.136 174.438 174.700 -0.210 0.000 1.597 99 T CA 1.048 62.808 62.100 -0.568 0.000 1.022 99 T CB 0.681 69.236 68.868 -0.521 0.000 1.485 99 T HN 1.732 nan 8.240 nan 0.000 0.494 100 G N 1.616 110.341 108.800 -0.124 0.000 2.568 100 G HA2 0.055 4.015 3.960 0.000 0.000 0.222 100 G HA3 0.055 4.015 3.960 0.000 0.000 0.222 100 G C -0.535 174.398 174.900 0.055 0.000 1.321 100 G CA -0.383 44.710 45.100 -0.011 0.000 0.893 100 G HN 1.608 nan 8.290 nan 0.000 0.569 101 L N 0.300 121.529 121.223 0.011 0.000 2.927 101 L HA 0.002 4.342 4.340 0.000 0.000 0.292 101 L C 1.963 178.777 176.870 -0.093 0.000 1.088 101 L CA 1.440 56.266 54.840 -0.023 0.000 0.969 101 L CB -0.058 41.967 42.059 -0.056 0.000 1.399 101 L HN 1.140 nan 8.230 nan 0.000 0.458 102 L N 8.191 129.410 121.223 -0.007 0.000 2.043 102 L HA -0.107 4.233 4.340 0.000 0.000 0.212 102 L C -0.682 176.020 176.870 -0.281 0.000 1.075 102 L CA 2.034 56.861 54.840 -0.021 0.000 0.752 102 L CB -1.242 40.940 42.059 0.206 0.000 0.891 102 L HN 0.601 nan 8.230 nan 0.000 0.432 103 P HA -0.231 nan 4.420 nan 0.000 0.215 103 P C 1.545 178.460 177.300 -0.642 0.000 1.163 103 P CA 2.391 64.883 63.100 -1.012 0.000 0.894 103 P CB -0.213 30.993 31.700 -0.824 0.000 0.791 104 A N -0.552 121.876 122.820 -0.655 0.000 1.930 104 A HA -0.059 4.261 4.320 0.000 0.000 0.217 104 A C 2.299 179.442 177.584 -0.735 0.000 1.175 104 A CA 1.889 53.316 52.037 -1.016 0.000 0.627 104 A CB -1.589 16.309 19.000 -1.838 0.000 0.815 104 A HN 0.182 nan 8.150 nan 0.000 0.443 105 A N -0.358 122.184 122.820 -0.464 0.000 1.883 105 A HA -0.069 4.251 4.320 0.000 0.000 0.217 105 A C 2.239 179.674 177.584 -0.248 0.000 1.186 105 A CA 1.997 53.897 52.037 -0.229 0.000 0.624 105 A CB -0.991 17.954 19.000 -0.092 0.000 0.822 105 A HN 0.400 nan 8.150 nan 0.000 0.444 106 V N -0.221 119.560 119.914 -0.222 0.000 2.307 106 V HA -0.229 3.891 4.120 0.000 0.000 0.245 106 V C 3.076 179.085 176.094 -0.142 0.000 1.045 106 V CA 1.904 64.160 62.300 -0.074 0.000 1.024 106 V CB -1.350 30.563 31.823 0.150 0.000 0.651 106 V HN 0.632 nan 8.190 nan 0.000 0.449 107 A N -0.130 122.488 122.820 -0.337 0.000 1.917 107 A HA -0.201 4.119 4.320 0.000 0.000 0.219 107 A C 2.393 179.601 177.584 -0.628 0.000 1.182 107 A CA 2.386 53.972 52.037 -0.751 0.000 0.633 107 A CB -0.759 17.698 19.000 -0.906 0.000 0.819 107 A HN 0.354 nan 8.150 nan 0.000 0.448 108 V N -0.060 119.613 119.914 -0.402 0.000 2.307 108 V HA -0.230 3.890 4.120 0.000 0.000 0.245 108 V C 2.638 178.610 176.094 -0.204 0.000 1.045 108 V CA 2.306 64.476 62.300 -0.216 0.000 1.024 108 V CB -0.840 30.919 31.823 -0.106 0.000 0.651 108 V HN 0.723 nan 8.190 nan 0.000 0.449 109 R N 0.808 121.054 120.500 -0.423 0.000 2.105 109 R HA -0.161 4.179 4.340 0.000 0.000 0.239 109 R C 2.335 178.464 176.300 -0.285 0.000 1.135 109 R CA 2.161 57.794 56.100 -0.779 0.000 0.967 109 R CB -0.747 28.713 30.300 -1.400 0.000 0.861 109 R HN 0.480 nan 8.270 nan 0.000 0.442 110 S N 0.461 116.125 115.700 -0.060 0.000 2.365 110 S HA -0.208 4.262 4.470 0.000 0.000 0.221 110 S C 1.890 176.555 174.600 0.108 0.000 1.037 110 S CA 1.938 60.228 58.200 0.150 0.000 1.060 110 S CB -0.323 63.068 63.200 0.319 0.000 0.974 110 S HN 0.368 nan 8.310 nan 0.000 0.427 111 M N 0.915 120.558 119.600 0.072 0.000 2.267 111 M HA -0.135 4.345 4.480 0.000 0.000 0.263 111 M C 2.226 178.560 176.300 0.057 0.000 1.063 111 M CA 1.276 56.631 55.300 0.091 0.000 1.090 111 M CB -0.471 32.172 32.600 0.072 0.000 1.392 111 M HN 0.417 nan 8.290 nan 0.000 0.422 112 A N -0.521 122.311 122.820 0.021 0.000 2.016 112 A HA -0.133 4.187 4.320 0.000 0.000 0.217 112 A C 1.942 179.543 177.584 0.028 0.000 1.162 112 A CA 1.353 53.408 52.037 0.030 0.000 0.662 112 A CB -0.469 18.559 19.000 0.048 0.000 0.812 112 A HN 0.531 nan 8.150 nan 0.000 0.450 113 E N -0.125 120.090 120.200 0.026 0.000 2.072 113 E HA -0.192 4.158 4.350 0.000 0.000 0.190 113 E C 1.937 178.571 176.600 0.056 0.000 0.982 113 E CA 1.293 57.720 56.400 0.046 0.000 0.803 113 E CB -0.024 29.725 29.700 0.083 0.000 0.755 113 E HN 0.400 nan 8.360 nan 0.000 0.453 114 K N 0.544 120.986 120.400 0.071 0.000 2.147 114 K HA -0.071 4.249 4.320 0.000 0.000 0.205 114 K C 1.804 178.434 176.600 0.050 0.000 1.049 114 K CA 1.067 57.394 56.287 0.067 0.000 0.936 114 K CB -0.109 32.443 32.500 0.087 0.000 0.722 114 K HN 0.187 nan 8.250 nan 0.000 0.446 115 L N -1.572 119.679 121.223 0.047 0.000 2.270 115 L HA 0.169 4.509 4.340 0.000 0.000 0.210 115 L C 1.265 178.151 176.870 0.027 0.000 1.104 115 L CA 0.686 55.547 54.840 0.035 0.000 0.804 115 L CB -0.213 41.867 42.059 0.034 0.000 0.937 115 L HN 0.567 nan 8.230 nan 0.000 0.450 116 G N 1.331 110.148 108.800 0.028 0.000 2.131 116 G HA2 -0.243 3.717 3.960 0.000 0.000 0.223 116 G HA3 -0.243 3.717 3.960 0.000 0.000 0.223 116 G C 0.273 175.183 174.900 0.016 0.000 0.990 116 G CA 0.214 45.327 45.100 0.021 0.000 0.671 116 G HN 0.414 nan 8.290 nan 0.000 0.521 117 I N -1.088 119.493 120.570 0.019 0.000 2.440 117 I HA 0.698 4.868 4.170 0.000 0.000 0.294 117 I C -1.674 174.456 176.117 0.022 0.000 0.995 117 I CA -2.871 58.437 61.300 0.013 0.000 1.306 117 I CB 1.398 39.406 38.000 0.013 0.000 1.407 117 I HN -0.077 nan 8.210 nan 0.000 0.501 118 P HA 0.049 nan 4.420 nan 0.000 0.269 118 P C -1.606 175.711 177.300 0.028 0.000 1.209 118 P CA 0.397 63.505 63.100 0.013 0.000 0.776 118 P CB 0.575 32.269 31.700 -0.012 0.000 0.876 119 Y N 2.560 122.779 120.300 -0.136 0.000 2.499 119 Y HA 0.596 5.146 4.550 0.000 0.000 0.347 119 Y C -0.757 174.984 175.900 -0.266 0.000 0.987 119 Y CA -1.018 56.974 58.100 -0.181 0.000 1.044 119 Y CB 1.855 40.209 38.460 -0.176 0.000 1.245 119 Y HN 0.220 nan 8.280 nan 0.000 0.461 120 R N 4.796 124.629 120.500 -1.111 0.000 2.564 120 R HA 0.242 4.582 4.340 0.000 0.000 0.284 120 R C -2.214 173.378 176.300 -1.180 0.000 1.031 120 R CA -0.952 54.475 56.100 -1.121 0.000 0.904 120 R CB 1.778 31.280 30.300 -1.330 0.000 1.199 120 R HN 0.847 nan 8.270 nan 0.000 0.443 121 Y N 0.565 120.309 120.300 -0.927 0.000 2.387 121 Y HA 0.476 5.027 4.550 0.000 0.000 0.336 121 Y C -0.268 175.382 175.900 -0.416 0.000 1.067 121 Y CA -0.161 57.576 58.100 -0.606 0.000 1.114 121 Y CB 2.041 40.278 38.460 -0.371 0.000 1.208 121 Y HN 0.529 nan 8.280 nan 0.000 0.458 122 T N 5.772 119.791 114.554 -0.892 0.000 2.876 122 T HA 0.658 5.008 4.350 0.000 0.000 0.289 122 T C -1.481 172.813 174.700 -0.676 0.000 1.014 122 T CA -0.531 61.257 62.100 -0.520 0.000 0.986 122 T CB 0.482 69.146 68.868 -0.340 0.000 1.021 122 T HN 0.713 nan 8.240 nan 0.000 0.458 123 V N 3.780 123.471 119.914 -0.370 0.000 2.881 123 V HA 0.641 4.761 4.120 0.000 0.000 0.316 123 V C 0.415 176.314 176.094 -0.325 0.000 1.070 123 V CA -0.739 61.376 62.300 -0.307 0.000 0.976 123 V CB 1.572 33.342 31.823 -0.090 0.000 1.038 123 V HN 0.914 nan 8.190 nan 0.000 0.446 124 L N 1.619 122.644 121.223 -0.331 0.000 2.616 124 L HA 0.403 4.743 4.340 0.000 0.000 0.229 124 L C 1.009 177.760 176.870 -0.198 0.000 1.110 124 L CA 0.641 55.298 54.840 -0.304 0.000 0.884 124 L CB 0.674 42.550 42.059 -0.305 0.000 1.115 124 L HN 0.824 nan 8.230 nan 0.000 0.481 125 S N -1.268 114.306 115.700 -0.209 0.000 2.541 125 S HA 0.414 4.884 4.470 0.000 0.000 0.280 125 S C -2.116 172.376 174.600 -0.181 0.000 1.112 125 S CA -1.172 56.909 58.200 -0.198 0.000 0.925 125 S CB 1.840 64.928 63.200 -0.187 0.000 1.067 125 S HN -0.243 nan 8.310 nan 0.000 0.479 126 P HA -0.148 nan 4.420 nan 0.000 0.214 126 P C 0.841 178.080 177.300 -0.103 0.000 1.163 126 P CA 1.313 64.309 63.100 -0.173 0.000 0.889 126 P CB -0.082 31.499 31.700 -0.199 0.000 0.790 127 D N -2.097 118.180 120.400 -0.205 0.000 2.411 127 D HA -0.194 4.446 4.640 0.000 0.000 0.226 127 D C 0.740 177.053 176.300 0.023 0.000 0.988 127 D CA 1.079 55.039 54.000 -0.066 0.000 0.938 127 D CB -0.760 39.978 40.800 -0.103 0.000 0.883 127 D HN 0.348 nan 8.370 nan 0.000 0.525 128 H N -0.560 118.503 119.070 -0.012 0.000 2.705 128 H HA 0.362 4.918 4.556 0.000 0.000 0.269 128 H C 0.368 175.807 175.328 0.185 0.000 0.998 128 H CA -0.359 55.748 56.048 0.099 0.000 1.193 128 H CB 0.409 30.216 29.762 0.076 0.000 1.485 128 H HN 0.034 nan 8.280 nan 0.000 0.521 129 L N 3.687 125.041 121.223 0.218 0.000 2.477 129 L HA 0.053 4.393 4.340 0.000 0.000 0.272 129 L C -0.994 176.017 176.870 0.236 0.000 1.157 129 L CA -1.239 53.726 54.840 0.208 0.000 0.889 129 L CB 0.898 43.032 42.059 0.126 0.000 1.158 129 L HN 0.111 nan 8.230 nan 0.000 0.473 130 P HA -0.209 nan 4.420 nan 0.000 0.222 130 P C 1.322 178.752 177.300 0.216 0.000 1.142 130 P CA 1.293 64.598 63.100 0.343 0.000 0.788 130 P CB 0.140 32.071 31.700 0.384 0.000 0.767 131 S N -0.510 115.287 115.700 0.163 0.000 2.453 131 S HA -0.081 4.389 4.470 0.000 0.000 0.231 131 S C 1.667 176.322 174.600 0.092 0.000 1.005 131 S CA 0.623 58.891 58.200 0.114 0.000 0.949 131 S CB -0.803 62.455 63.200 0.096 0.000 0.774 131 S HN 0.219 nan 8.310 nan 0.000 0.510 132 E N 0.681 120.940 120.200 0.098 0.000 2.479 132 E HA 0.129 4.479 4.350 0.000 0.000 0.193 132 E C -0.046 176.595 176.600 0.068 0.000 1.049 132 E CA 0.014 56.456 56.400 0.070 0.000 0.870 132 E CB 0.188 29.920 29.700 0.054 0.000 0.944 132 E HN 0.606 nan 8.360 nan 0.000 0.492 133 Q N 0.871 120.728 119.800 0.094 0.000 2.227 133 Q HA 0.199 4.539 4.340 0.000 0.000 0.245 133 Q C 0.162 176.176 176.000 0.023 0.000 0.926 133 Q CA -0.361 55.487 55.803 0.075 0.000 0.895 133 Q CB 1.516 30.341 28.738 0.144 0.000 1.230 133 Q HN 0.007 nan 8.270 nan 0.000 0.450 134 S N 0.195 115.877 115.700 -0.029 0.000 2.548 134 S HA -0.003 4.467 4.470 0.000 0.000 0.277 134 S C 0.947 175.505 174.600 -0.069 0.000 1.315 134 S CA -0.491 57.682 58.200 -0.046 0.000 1.050 134 S CB 1.176 64.336 63.200 -0.067 0.000 0.918 134 S HN 0.591 nan 8.310 nan 0.000 0.497 135 Q N 3.053 122.829 119.800 -0.039 0.000 2.325 135 Q HA -0.178 4.162 4.340 0.000 0.000 0.211 135 Q C 1.743 177.692 176.000 -0.085 0.000 0.988 135 Q CA 2.259 58.039 55.803 -0.038 0.000 0.887 135 Q CB -0.860 27.867 28.738 -0.018 0.000 0.915 135 Q HN 0.939 nan 8.270 nan 0.000 0.440 136 A N 0.181 122.934 122.820 -0.111 0.000 1.843 136 A HA -0.130 4.190 4.320 0.000 0.000 0.213 136 A C 1.953 179.382 177.584 -0.258 0.000 1.202 136 A CA 1.194 53.142 52.037 -0.149 0.000 0.607 136 A CB -0.677 18.248 19.000 -0.126 0.000 0.847 136 A HN 0.522 nan 8.150 nan 0.000 0.445 137 E N -0.328 119.682 120.200 -0.315 0.000 2.136 137 E HA -0.281 4.069 4.350 0.000 0.000 0.202 137 E C 2.278 178.357 176.600 -0.870 0.000 1.019 137 E CA 1.477 57.513 56.400 -0.608 0.000 0.819 137 E CB -0.183 29.244 29.700 -0.456 0.000 0.739 137 E HN 0.351 nan 8.360 nan 0.000 0.458 138 R N 0.952 121.163 120.500 -0.483 0.000 2.205 138 R HA -0.203 4.137 4.340 0.000 0.000 0.221 138 R C 1.972 178.044 176.300 -0.380 0.000 1.101 138 R CA 2.219 58.084 56.100 -0.392 0.000 0.869 138 R CB -1.374 28.865 30.300 -0.103 0.000 0.815 138 R HN 0.340 nan 8.270 nan 0.000 0.434 139 D N 0.744 121.011 120.400 -0.220 0.000 2.170 139 D HA -0.238 4.402 4.640 0.000 0.000 0.193 139 D C 1.927 178.097 176.300 -0.215 0.000 1.004 139 D CA 1.649 55.548 54.000 -0.168 0.000 0.860 139 D CB -0.357 40.364 40.800 -0.132 0.000 0.931 139 D HN 0.225 nan 8.370 nan 0.000 0.448 140 M N -0.567 118.845 119.600 -0.315 0.000 2.065 140 M HA -0.248 4.232 4.480 0.000 0.000 0.259 140 M C 1.834 177.998 176.300 -0.228 0.000 1.071 140 M CA 1.709 56.832 55.300 -0.296 0.000 1.109 140 M CB -0.240 32.121 32.600 -0.399 0.000 1.313 140 M HN 0.148 nan 8.290 nan 0.000 0.408 141 Y N 0.075 120.204 120.300 -0.285 0.000 2.081 141 Y HA -0.353 4.197 4.550 0.000 0.000 0.280 141 Y C 2.166 177.949 175.900 -0.195 0.000 1.163 141 Y CA 1.770 59.683 58.100 -0.312 0.000 1.135 141 Y CB -0.888 37.143 38.460 -0.714 0.000 0.970 141 Y HN 0.431 nan 8.280 nan 0.000 0.498 142 N N -0.474 118.212 118.700 -0.023 0.000 2.021 142 N HA -0.272 4.468 4.740 0.000 0.000 0.198 142 N C 2.002 177.476 175.510 -0.060 0.000 1.041 142 N CA 2.318 55.386 53.050 0.031 0.000 0.862 142 N CB -0.461 38.048 38.487 0.036 0.000 1.048 142 N HN 0.183 nan 8.380 nan 0.000 0.427 143 Q N -0.211 119.529 119.800 -0.100 0.000 1.985 143 Q HA -0.145 4.195 4.340 0.000 0.000 0.207 143 Q C 2.458 178.388 176.000 -0.117 0.000 0.996 143 Q CA 1.545 57.277 55.803 -0.117 0.000 0.851 143 Q CB -1.653 27.018 28.738 -0.113 0.000 0.921 143 Q HN 0.709 nan 8.270 nan 0.000 0.418 144 G N 0.727 109.478 108.800 -0.082 0.000 2.649 144 G HA2 -0.320 3.640 3.960 0.000 0.000 0.220 144 G HA3 -0.320 3.640 3.960 0.000 0.000 0.220 144 G C 1.582 176.392 174.900 -0.149 0.000 1.189 144 G CA 2.177 47.238 45.100 -0.065 0.000 0.777 144 G HN 0.710 nan 8.290 nan 0.000 0.602 145 A N 0.734 123.438 122.820 -0.193 0.000 1.841 145 A HA -0.100 4.220 4.320 0.000 0.000 0.216 145 A C 2.116 179.209 177.584 -0.819 0.000 1.199 145 A CA 2.164 53.850 52.037 -0.586 0.000 0.621 145 A CB -0.789 18.026 19.000 -0.308 0.000 0.835 145 A HN 0.347 nan 8.150 nan 0.000 0.445 146 D N -0.463 119.680 120.400 -0.429 0.000 2.191 146 D HA -0.233 4.408 4.640 0.000 0.000 0.195 146 D C 2.389 178.528 176.300 -0.269 0.000 1.003 146 D CA 2.258 56.077 54.000 -0.302 0.000 0.867 146 D CB -0.256 40.441 40.800 -0.171 0.000 0.926 146 D HN 0.541 nan 8.370 nan 0.000 0.450 147 R N 0.862 121.219 120.500 -0.238 0.000 2.056 147 R HA 0.091 4.431 4.340 0.000 0.000 0.227 147 R C 2.792 179.006 176.300 -0.145 0.000 1.149 147 R CA 1.651 57.661 56.100 -0.151 0.000 0.937 147 R CB -1.746 28.490 30.300 -0.105 0.000 0.835 147 R HN 0.287 nan 8.270 nan 0.000 0.430 148 L N 0.106 121.219 121.223 -0.183 0.000 2.079 148 L HA 0.137 4.477 4.340 0.000 0.000 0.210 148 L C 2.460 179.372 176.870 0.070 0.000 1.081 148 L CA 2.777 57.588 54.840 -0.048 0.000 0.752 148 L CB -1.364 40.723 42.059 0.047 0.000 0.896 148 L HN 1.001 nan 8.230 nan 0.000 0.433 149 F N -3.161 116.822 119.950 0.054 0.000 2.974 149 F HA 0.559 5.086 4.527 0.000 0.000 0.357 149 F C 1.647 177.487 175.800 0.066 0.000 1.114 149 F CA -0.235 57.806 58.000 0.068 0.000 1.099 149 F CB -0.913 38.134 39.000 0.078 0.000 1.205 149 F HN 0.005 nan 8.300 nan 0.000 0.535 150 G N 1.303 110.029 108.800 -0.124 0.000 2.596 150 G HA2 -0.316 3.644 3.960 0.000 0.000 0.223 150 G HA3 -0.316 3.644 3.960 0.000 0.000 0.223 150 G C 1.328 176.264 174.900 0.060 0.000 1.120 150 G CA 1.937 47.012 45.100 -0.042 0.000 0.752 150 G HN 0.382 nan 8.290 nan 0.000 0.596 151 D N 0.599 121.041 120.400 0.069 0.000 2.107 151 D HA 0.038 4.678 4.640 0.000 0.000 0.204 151 D C 2.958 179.330 176.300 0.119 0.000 0.978 151 D CA 1.115 55.158 54.000 0.071 0.000 0.852 151 D CB -0.629 40.201 40.800 0.050 0.000 1.008 151 D HN 0.246 nan 8.370 nan 0.000 0.458 152 A N 1.123 124.045 122.820 0.171 0.000 2.009 152 A HA -0.211 4.109 4.320 0.000 0.000 0.222 152 A C 2.477 180.232 177.584 0.286 0.000 1.175 152 A CA 1.609 53.787 52.037 0.234 0.000 0.651 152 A CB -0.821 18.333 19.000 0.256 0.000 0.815 152 A HN 0.162 nan 8.150 nan 0.000 0.459 153 V N 0.672 120.753 119.914 0.278 0.000 2.221 153 V HA -0.257 3.863 4.120 0.000 0.000 0.242 153 V C 2.287 178.463 176.094 0.137 0.000 1.041 153 V CA 1.990 64.474 62.300 0.308 0.000 0.995 153 V CB -1.002 31.024 31.823 0.339 0.000 0.635 153 V HN 0.585 nan 8.190 nan 0.000 0.448 154 N N 0.480 119.234 118.700 0.090 0.000 2.091 154 N HA -0.186 4.554 4.740 0.000 0.000 0.193 154 N C 2.051 177.542 175.510 -0.031 0.000 1.021 154 N CA 1.925 54.985 53.050 0.017 0.000 0.862 154 N CB -0.511 37.979 38.487 0.006 0.000 1.018 154 N HN 0.429 nan 8.380 nan 0.000 0.429 155 S N 0.684 116.372 115.700 -0.020 0.000 2.365 155 S HA -0.170 4.300 4.470 0.000 0.000 0.221 155 S C 1.712 176.193 174.600 -0.198 0.000 1.037 155 S CA 1.333 59.478 58.200 -0.092 0.000 1.060 155 S CB -0.552 62.597 63.200 -0.085 0.000 0.974 155 S HN 0.496 nan 8.310 nan 0.000 0.427 156 H N 0.853 119.709 119.070 -0.357 0.000 2.457 156 H HA 0.046 4.602 4.556 0.000 0.000 0.297 156 H C 2.371 177.320 175.328 -0.631 0.000 1.092 156 H CA 1.299 56.946 56.048 -0.668 0.000 1.309 156 H CB -0.007 28.879 29.762 -1.460 0.000 1.382 156 H HN 0.241 nan 8.280 nan 0.000 0.535 157 R N 0.060 120.375 120.500 -0.308 0.000 2.070 157 R HA -0.048 4.292 4.340 0.000 0.000 0.232 157 R C 2.551 178.808 176.300 -0.071 0.000 1.138 157 R CA 1.155 57.195 56.100 -0.100 0.000 0.936 157 R CB -0.369 29.932 30.300 0.001 0.000 0.839 157 R HN 0.300 nan 8.270 nan 0.000 0.429 158 A N 0.961 123.734 122.820 -0.078 0.000 2.019 158 A HA -0.139 4.181 4.320 0.000 0.000 0.219 158 A C 2.364 179.905 177.584 -0.073 0.000 1.164 158 A CA 1.928 53.929 52.037 -0.060 0.000 0.644 158 A CB -0.810 18.155 19.000 -0.058 0.000 0.805 158 A HN 0.526 nan 8.150 nan 0.000 0.449 159 S N -0.003 115.626 115.700 -0.119 0.000 2.481 159 S HA 0.140 4.610 4.470 0.000 0.000 0.231 159 S C 1.646 176.209 174.600 -0.061 0.000 0.996 159 S CA 1.255 59.384 58.200 -0.118 0.000 0.942 159 S CB -0.667 62.410 63.200 -0.206 0.000 0.768 159 S HN 0.884 nan 8.310 nan 0.000 0.520 160 I N -5.913 114.636 120.570 -0.035 0.000 4.227 160 I HA 0.577 4.747 4.170 0.000 0.000 0.334 160 I C 1.257 177.386 176.117 0.020 0.000 1.341 160 I CA 0.306 61.615 61.300 0.015 0.000 1.123 160 I CB 0.833 38.873 38.000 0.068 0.000 1.097 160 I HN 0.210 nan 8.210 nan 0.000 0.399 161 G N 2.070 110.874 108.800 0.006 0.000 3.180 161 G HA2 -0.081 3.879 3.960 0.000 0.000 0.197 161 G HA3 -0.081 3.879 3.960 0.000 0.000 0.197 161 G C 0.416 175.323 174.900 0.012 0.000 1.149 161 G CA -0.163 44.944 45.100 0.011 0.000 0.847 161 G HN 0.506 nan 8.290 nan 0.000 0.469 162 L N 2.717 123.955 121.223 0.025 0.000 2.482 162 L HA 0.716 5.056 4.340 0.000 0.000 0.273 162 L C -0.751 176.122 176.870 0.005 0.000 1.228 162 L CA -0.216 54.639 54.840 0.025 0.000 0.827 162 L CB -0.801 41.289 42.059 0.052 0.000 1.099 162 L HN 0.399 nan 8.230 nan 0.000 0.494 163 P HA 0.528 nan 4.420 nan 0.000 0.281 163 P C -2.731 174.551 177.300 -0.030 0.000 1.281 163 P CA -1.888 61.203 63.100 -0.016 0.000 0.811 163 P CB 0.264 31.955 31.700 -0.014 0.000 1.154 164 P HA 0.082 nan 4.420 nan 0.000 0.271 164 P C -0.675 176.573 177.300 -0.087 0.000 1.238 164 P CA 0.282 63.354 63.100 -0.048 0.000 0.794 164 P CB 0.181 31.862 31.700 -0.031 0.000 0.959 165 V N -5.484 114.361 119.914 -0.114 0.000 3.120 165 V HA 0.907 5.027 4.120 0.000 0.000 0.303 165 V C -0.462 175.577 176.094 -0.091 0.000 1.238 165 V CA -0.875 61.314 62.300 -0.186 0.000 1.008 165 V CB 1.027 32.550 31.823 -0.499 0.000 1.064 165 V HN 0.611 nan 8.190 nan 0.000 0.434 166 E N -0.149 120.055 120.200 0.006 0.000 2.504 166 E HA 0.561 4.911 4.350 0.000 0.000 0.235 166 E C 0.236 177.019 176.600 0.305 0.000 0.827 166 E CA -0.487 56.011 56.400 0.162 0.000 0.903 166 E CB 0.211 30.062 29.700 0.252 0.000 1.622 166 E HN 1.620 nan 8.360 nan 0.000 0.392 167 H N -0.371 118.689 119.070 -0.016 0.000 2.355 167 H HA -0.153 4.403 4.556 0.000 0.000 0.324 167 H C 0.843 176.225 175.328 0.090 0.000 1.015 167 H CA 0.102 56.172 56.048 0.036 0.000 1.101 167 H CB -1.312 28.484 29.762 0.056 0.000 1.555 167 H HN 0.328 nan 8.280 nan 0.000 0.386 168 L N -0.353 120.986 121.223 0.194 0.000 2.349 168 L HA -0.197 4.143 4.340 0.000 0.000 0.220 168 L C 2.462 179.477 176.870 0.242 0.000 1.130 168 L CA 1.842 56.831 54.840 0.249 0.000 0.791 168 L CB -0.924 41.303 42.059 0.281 0.000 0.918 168 L HN 0.543 nan 8.230 nan 0.000 0.444 169 Y N 0.701 121.041 120.300 0.067 0.000 2.145 169 Y HA -0.242 4.309 4.550 0.000 0.000 0.286 169 Y C 2.233 178.082 175.900 -0.085 0.000 1.145 169 Y CA 1.864 59.906 58.100 -0.097 0.000 1.148 169 Y CB -0.144 38.253 38.460 -0.105 0.000 0.981 169 Y HN 0.313 nan 8.280 nan 0.000 0.507 170 D N -1.123 119.301 120.400 0.040 0.000 2.183 170 D HA -0.200 4.440 4.640 0.000 0.000 0.203 170 D C 1.774 178.084 176.300 0.017 0.000 0.969 170 D CA 1.280 55.274 54.000 -0.009 0.000 0.842 170 D CB -0.621 40.251 40.800 0.119 0.000 0.957 170 D HN 0.431 nan 8.370 nan 0.000 0.484 171 Y N 2.105 122.374 120.300 -0.051 0.000 2.092 171 Y HA -0.072 4.478 4.550 0.000 0.000 0.282 171 Y C 2.548 178.388 175.900 -0.100 0.000 1.126 171 Y CA 2.038 60.100 58.100 -0.064 0.000 1.111 171 Y CB -0.713 37.727 38.460 -0.035 0.000 0.987 171 Y HN -0.064 nan 8.280 nan 0.000 0.489 172 G N -1.803 106.940 108.800 -0.095 0.000 2.432 172 G HA2 -0.271 3.689 3.960 0.000 0.000 0.219 172 G HA3 -0.271 3.689 3.960 0.000 0.000 0.219 172 G C 1.351 176.049 174.900 -0.336 0.000 1.135 172 G CA 0.878 45.829 45.100 -0.248 0.000 0.767 172 G HN 0.583 nan 8.290 nan 0.000 0.550 173 Y N 1.128 121.067 120.300 -0.601 0.000 2.500 173 Y HA 0.154 4.704 4.550 0.000 0.000 0.270 173 Y C 1.608 177.391 175.900 -0.195 0.000 1.134 173 Y CA 0.424 58.168 58.100 -0.594 0.000 1.293 173 Y CB 0.284 38.336 38.460 -0.679 0.000 1.063 173 Y HN 0.298 nan 8.280 nan 0.000 0.534 174 T N -1.636 112.910 114.554 -0.012 0.000 0.541 174 T HA -0.251 4.099 4.350 0.000 0.000 0.774 174 T C 0.500 175.222 174.700 0.035 0.000 0.992 174 T CA 0.229 62.337 62.100 0.012 0.000 4.077 174 T CB -0.531 68.362 68.868 0.043 0.000 2.303 174 T HN 0.611 nan 8.240 nan 0.000 0.398 175 D N 1.222 121.646 120.400 0.040 0.000 2.182 175 D HA -0.139 4.502 4.640 0.000 0.000 0.201 175 D C 0.875 177.223 176.300 0.080 0.000 0.986 175 D CA 1.506 55.541 54.000 0.058 0.000 0.847 175 D CB -0.089 40.742 40.800 0.052 0.000 0.942 175 D HN 0.780 nan 8.370 nan 0.000 0.467 176 Q N 1.005 120.856 119.800 0.084 0.000 3.300 176 Q HA 0.278 4.618 4.340 0.000 0.000 0.271 176 Q C -2.476 173.607 176.000 0.140 0.000 0.926 176 Q CA -1.458 54.418 55.803 0.120 0.000 0.788 176 Q CB 2.175 30.993 28.738 0.133 0.000 1.385 176 Q HN 0.292 nan 8.270 nan 0.000 0.424 177 P HA 0.076 nan 4.420 nan 0.000 0.272 177 P C -0.236 177.210 177.300 0.244 0.000 1.223 177 P CA -0.191 62.985 63.100 0.126 0.000 0.784 177 P CB 0.864 32.670 31.700 0.177 0.000 0.923 178 W N 1.458 122.733 121.300 -0.043 0.000 2.303 178 W HA 0.348 5.008 4.660 0.000 0.000 0.334 178 W C 0.114 176.560 176.519 -0.122 0.000 1.197 178 W CA -0.317 56.996 57.345 -0.054 0.000 1.262 178 W CB -0.099 29.349 29.460 -0.021 0.000 1.153 178 W HN 0.126 nan 8.180 nan 0.000 0.596 179 L N 3.135 124.409 121.223 0.085 0.000 2.337 179 L HA 0.583 4.923 4.340 0.000 0.000 0.269 179 L C 0.036 176.818 176.870 -0.148 0.000 1.018 179 L CA -0.514 54.292 54.840 -0.056 0.000 0.876 179 L CB 0.424 42.464 42.059 -0.032 0.000 1.236 179 L HN 0.408 nan 8.230 nan 0.000 0.436 180 A N 4.568 127.185 122.820 -0.337 0.000 3.004 180 A HA 0.806 5.126 4.320 0.000 0.000 0.286 180 A C 0.195 177.535 177.584 -0.408 0.000 1.632 180 A CA 0.389 52.077 52.037 -0.582 0.000 1.339 180 A CB -0.690 17.348 19.000 -1.602 0.000 1.136 180 A HN 0.959 nan 8.150 nan 0.000 0.577 181 A N 0.999 123.704 122.820 -0.192 0.000 2.594 181 A HA 0.604 4.924 4.320 0.000 0.000 0.295 181 A C -0.904 176.659 177.584 -0.036 0.000 1.071 181 A CA -0.621 51.355 52.037 -0.101 0.000 0.685 181 A CB 0.842 19.804 19.000 -0.063 0.000 1.285 181 A HN 0.509 nan 8.150 nan 0.000 0.405 182 D N 1.253 121.651 120.400 -0.004 0.000 2.389 182 D HA 0.235 4.875 4.640 0.000 0.000 0.247 182 D C -1.568 174.742 176.300 0.016 0.000 1.128 182 D CA -1.268 52.737 54.000 0.009 0.000 0.884 182 D CB 1.448 42.258 40.800 0.016 0.000 1.194 182 D HN 0.084 nan 8.370 nan 0.000 0.441 183 P HA -0.149 nan 4.420 nan 0.000 0.215 183 P C 1.587 178.895 177.300 0.014 0.000 1.153 183 P CA 0.629 63.735 63.100 0.011 0.000 0.853 183 P CB 0.310 32.011 31.700 0.002 0.000 0.788 184 V N -0.746 119.173 119.914 0.009 0.000 2.343 184 V HA -0.204 3.916 4.120 0.000 0.000 0.247 184 V C 2.324 178.419 176.094 0.001 0.000 1.051 184 V CA 1.682 63.983 62.300 0.003 0.000 1.036 184 V CB -1.098 30.724 31.823 -0.002 0.000 0.654 184 V HN 0.069 nan 8.190 nan 0.000 0.451 185 L N -0.054 121.178 121.223 0.015 0.000 2.102 185 L HA 0.138 4.478 4.340 0.000 0.000 0.202 185 L C 1.404 178.298 176.870 0.041 0.000 1.076 185 L CA 1.719 56.569 54.840 0.015 0.000 0.761 185 L CB -0.174 41.918 42.059 0.055 0.000 0.921 185 L HN 0.249 nan 8.230 nan 0.000 0.444 186 S N 2.679 118.440 115.700 0.101 0.000 2.222 186 S HA 0.401 4.871 4.470 0.000 0.000 0.173 186 S C -2.547 172.125 174.600 0.120 0.000 1.466 186 S CA -1.156 57.161 58.200 0.195 0.000 1.184 186 S CB 0.094 63.393 63.200 0.165 0.000 1.168 186 S HN 0.298 nan 8.310 nan 0.000 0.475 187 P HA 0.197 nan 4.420 nan 0.000 0.272 187 P C -0.169 177.171 177.300 0.068 0.000 1.223 187 P CA -0.439 62.699 63.100 0.063 0.000 0.784 187 P CB 0.884 32.611 31.700 0.045 0.000 0.923 188 L N 2.331 123.578 121.223 0.041 0.000 2.490 188 L HA 0.409 4.749 4.340 0.000 0.000 0.245 188 L C 1.276 178.171 176.870 0.041 0.000 1.185 188 L CA -0.466 54.396 54.840 0.036 0.000 0.813 188 L CB 0.157 42.232 42.059 0.026 0.000 1.233 188 L HN 0.367 nan 8.230 nan 0.000 0.489 189 R N -0.270 120.254 120.500 0.039 0.000 2.604 189 R HA 0.255 4.595 4.340 0.000 0.000 0.281 189 R C -2.033 174.288 176.300 0.035 0.000 1.020 189 R CA -1.557 54.566 56.100 0.039 0.000 0.899 189 R CB 1.724 32.051 30.300 0.045 0.000 1.205 189 R HN 0.214 nan 8.270 nan 0.000 0.450 190 P HA -0.394 nan 4.420 nan 0.000 0.232 190 P C 1.238 178.558 177.300 0.033 0.000 1.135 190 P CA 2.836 65.953 63.100 0.028 0.000 0.969 190 P CB -0.056 31.659 31.700 0.025 0.000 0.777 191 T N -3.474 111.101 114.554 0.035 0.000 2.751 191 T HA -0.207 4.143 4.350 0.000 0.000 0.268 191 T C 0.469 175.198 174.700 0.048 0.000 1.045 191 T CA 1.701 63.825 62.100 0.041 0.000 1.142 191 T CB -1.077 67.817 68.868 0.043 0.000 0.851 191 T HN 0.281 nan 8.240 nan 0.000 0.474 192 D N 1.229 121.657 120.400 0.047 0.000 2.458 192 D HA 0.399 5.039 4.640 0.000 0.000 0.258 192 D C 0.563 176.889 176.300 0.044 0.000 1.134 192 D CA -0.602 53.429 54.000 0.052 0.000 0.915 192 D CB 1.716 42.549 40.800 0.056 0.000 1.028 192 D HN 0.136 nan 8.370 nan 0.000 0.508 193 L N 1.987 123.236 121.223 0.043 0.000 2.042 193 L HA 0.248 4.588 4.340 0.000 0.000 0.204 193 L C 1.776 178.668 176.870 0.038 0.000 1.130 193 L CA 1.385 56.247 54.840 0.036 0.000 0.779 193 L CB -0.970 41.109 42.059 0.033 0.000 0.918 193 L HN 0.410 nan 8.230 nan 0.000 0.450 194 G N 0.442 109.268 108.800 0.043 0.000 3.084 194 G HA2 0.152 4.112 3.960 0.000 0.000 0.254 194 G HA3 0.152 4.112 3.960 0.000 0.000 0.254 194 G C -0.063 174.874 174.900 0.061 0.000 0.834 194 G CA 0.499 45.627 45.100 0.047 0.000 1.999 194 G HN 0.364 nan 8.290 nan 0.000 0.611 195 T N 0.160 114.747 114.554 0.055 0.000 2.779 195 T HA 0.405 4.755 4.350 0.000 0.000 0.280 195 T C 0.064 174.786 174.700 0.038 0.000 0.987 195 T CA -0.536 61.606 62.100 0.070 0.000 0.966 195 T CB 1.265 70.174 68.868 0.069 0.000 0.933 195 T HN -0.008 nan 8.240 nan 0.000 0.442 196 V N 6.474 126.412 119.914 0.040 0.000 2.470 196 V HA 0.324 4.445 4.120 0.000 0.000 0.276 196 V C 0.356 176.379 176.094 -0.117 0.000 1.040 196 V CA -0.249 61.999 62.300 -0.087 0.000 1.008 196 V CB 0.852 32.521 31.823 -0.257 0.000 0.990 196 V HN 0.893 nan 8.190 nan 0.000 0.477 197 Q N 3.203 122.936 119.800 -0.112 0.000 2.327 197 Q HA 0.365 4.705 4.340 0.000 0.000 0.270 197 Q C 0.657 176.596 176.000 -0.103 0.000 1.022 197 Q CA -0.212 55.539 55.803 -0.088 0.000 0.773 197 Q CB 1.850 30.561 28.738 -0.045 0.000 1.251 197 Q HN 0.897 nan 8.270 nan 0.000 0.457 198 T N 0.286 114.791 114.554 -0.083 0.000 3.037 198 T HA 0.519 4.869 4.350 0.000 0.000 0.251 198 T C 0.826 175.546 174.700 0.034 0.000 1.079 198 T CA 0.362 62.440 62.100 -0.036 0.000 1.067 198 T CB 0.350 69.248 68.868 0.049 0.000 0.948 198 T HN 0.964 nan 8.240 nan 0.000 0.496 199 G N 0.871 109.690 108.800 0.032 0.000 2.555 199 G HA2 0.399 4.359 3.960 0.000 0.000 0.686 199 G HA3 0.399 4.359 3.960 0.000 0.000 0.686 199 G C -0.278 174.664 174.900 0.070 0.000 1.275 199 G CA -0.588 44.534 45.100 0.038 0.000 0.871 199 G HN 0.920 nan 8.290 nan 0.000 0.603 200 A N 0.031 122.872 122.820 0.034 0.000 2.386 200 A HA 0.571 4.891 4.320 0.000 0.000 0.248 200 A C -0.133 177.582 177.584 0.219 0.000 1.082 200 A CA 0.205 52.241 52.037 -0.002 0.000 0.789 200 A CB 0.187 19.172 19.000 -0.024 0.000 1.025 200 A HN 1.184 nan 8.150 nan 0.000 0.490 201 W N 2.040 123.306 121.300 -0.057 0.000 2.317 201 W HA 0.535 5.195 4.660 0.000 0.000 0.327 201 W C -0.621 175.865 176.519 -0.057 0.000 1.036 201 W CA -0.815 56.496 57.345 -0.056 0.000 1.419 201 W CB -0.307 29.119 29.460 -0.056 0.000 1.253 201 W HN 0.298 nan 8.180 nan 0.000 0.392 202 I N 4.502 125.161 120.570 0.148 0.000 2.433 202 I HA 0.261 4.431 4.170 0.000 0.000 0.292 202 I C -0.522 175.613 176.117 0.031 0.000 1.001 202 I CA -1.267 60.070 61.300 0.062 0.000 1.119 202 I CB 1.899 39.916 38.000 0.029 0.000 1.289 202 I HN -0.066 nan 8.210 nan 0.000 0.438 203 L N 9.031 130.262 121.223 0.013 0.000 2.270 203 L HA 0.539 4.879 4.340 0.000 0.000 0.286 203 L C -2.354 174.506 176.870 -0.016 0.000 1.059 203 L CA -1.939 52.899 54.840 -0.003 0.000 0.839 203 L CB 0.175 42.232 42.059 -0.003 0.000 1.221 203 L HN 0.285 nan 8.230 nan 0.000 0.431 204 P HA -0.038 nan 4.420 nan 0.000 0.250 204 P C -0.858 176.426 177.300 -0.026 0.000 1.161 204 P CA 0.282 63.369 63.100 -0.023 0.000 0.863 204 P CB 0.005 31.692 31.700 -0.020 0.000 0.827 205 D N 3.257 123.636 120.400 -0.035 0.000 2.383 205 D HA -0.008 4.632 4.640 0.000 0.000 0.252 205 D C 0.828 177.108 176.300 -0.034 0.000 1.166 205 D CA 0.289 54.266 54.000 -0.038 0.000 0.879 205 D CB 0.691 41.456 40.800 -0.058 0.000 1.164 205 D HN 0.229 nan 8.370 nan 0.000 0.462 206 E N 2.462 122.646 120.200 -0.026 0.000 2.526 206 E HA 0.066 4.416 4.350 0.000 0.000 0.208 206 E C 0.097 176.685 176.600 -0.020 0.000 0.997 206 E CA -0.164 56.223 56.400 -0.022 0.000 0.961 206 E CB 0.364 30.054 29.700 -0.016 0.000 1.030 206 E HN 0.419 nan 8.360 nan 0.000 0.483 207 R N 2.660 123.147 120.500 -0.022 0.000 2.538 207 R HA 0.062 4.402 4.340 0.000 0.000 0.282 207 R C -2.062 174.225 176.300 -0.022 0.000 1.009 207 R CA -0.600 55.489 56.100 -0.019 0.000 1.063 207 R CB -0.129 30.160 30.300 -0.019 0.000 0.945 207 R HN -0.024 nan 8.270 nan 0.000 0.414 208 P HA 0.134 nan 4.420 nan 0.000 0.286 208 P C -0.443 176.848 177.300 -0.015 0.000 1.261 208 P CA -0.430 62.661 63.100 -0.014 0.000 0.821 208 P CB 0.884 32.580 31.700 -0.006 0.000 1.013 209 L N 1.705 122.915 121.223 -0.021 0.000 2.461 209 L HA 0.113 4.454 4.340 0.000 0.000 0.272 209 L C 1.583 178.447 176.870 -0.009 0.000 1.197 209 L CA -0.277 54.546 54.840 -0.028 0.000 0.836 209 L CB -0.137 41.896 42.059 -0.044 0.000 1.105 209 L HN 0.501 nan 8.230 nan 0.000 0.477 210 S N 1.631 117.331 115.700 0.000 0.000 2.572 210 S HA 0.093 4.563 4.470 0.000 0.000 0.267 210 S C 1.173 175.798 174.600 0.042 0.000 1.361 210 S CA -0.146 58.073 58.200 0.032 0.000 1.009 210 S CB 1.066 64.306 63.200 0.066 0.000 0.888 210 S HN 0.717 nan 8.310 nan 0.000 0.553 211 A N 1.082 123.936 122.820 0.057 0.000 1.972 211 A HA -0.045 4.275 4.320 0.000 0.000 0.219 211 A C 2.012 179.656 177.584 0.101 0.000 1.169 211 A CA 1.677 53.752 52.037 0.064 0.000 0.635 211 A CB -1.026 18.008 19.000 0.057 0.000 0.810 211 A HN 0.897 nan 8.150 nan 0.000 0.446 212 E N 0.003 120.292 120.200 0.149 0.000 2.007 212 E HA -0.123 4.227 4.350 0.000 0.000 0.194 212 E C 1.966 178.741 176.600 0.292 0.000 0.999 212 E CA 1.034 57.593 56.400 0.265 0.000 0.811 212 E CB -0.500 29.410 29.700 0.350 0.000 0.762 212 E HN 0.518 nan 8.360 nan 0.000 0.450 213 L N 0.998 122.275 121.223 0.091 0.000 2.043 213 L HA -0.271 4.069 4.340 0.000 0.000 0.212 213 L C 2.131 178.973 176.870 -0.047 0.000 1.075 213 L CA 1.493 56.136 54.840 -0.328 0.000 0.752 213 L CB -0.168 41.647 42.059 -0.407 0.000 0.891 213 L HN 0.193 nan 8.230 nan 0.000 0.432 214 E N -0.110 120.099 120.200 0.015 0.000 2.118 214 E HA -0.224 4.126 4.350 0.000 0.000 0.195 214 E C 2.095 178.740 176.600 0.076 0.000 0.992 214 E CA 1.305 57.727 56.400 0.037 0.000 0.804 214 E CB -0.221 29.498 29.700 0.031 0.000 0.741 214 E HN 0.632 nan 8.360 nan 0.000 0.458 215 A N 0.878 123.771 122.820 0.122 0.000 1.841 215 A HA -0.172 4.148 4.320 0.000 0.000 0.214 215 A C 2.136 179.820 177.584 0.166 0.000 1.195 215 A CA 1.328 53.445 52.037 0.134 0.000 0.611 215 A CB -1.003 18.095 19.000 0.162 0.000 0.835 215 A HN 0.289 nan 8.150 nan 0.000 0.443 216 F N 0.812 120.826 119.950 0.106 0.000 2.065 216 F HA -0.147 4.380 4.527 0.000 0.000 0.298 216 F C 1.476 177.302 175.800 0.044 0.000 1.112 216 F CA 1.707 59.782 58.000 0.125 0.000 1.212 216 F CB -0.243 38.893 39.000 0.226 0.000 0.975 216 F HN 0.104 nan 8.300 nan 0.000 0.476 217 L N -0.015 121.317 121.223 0.182 0.000 2.869 217 L HA -0.002 4.338 4.340 0.000 0.000 0.259 217 L C 1.328 178.189 176.870 -0.015 0.000 1.162 217 L CA 0.575 55.451 54.840 0.060 0.000 0.975 217 L CB -1.118 40.990 42.059 0.082 0.000 1.217 217 L HN 0.414 nan 8.230 nan 0.000 0.418 218 A N -0.988 121.804 122.820 -0.048 0.000 1.999 218 A HA 0.370 4.690 4.320 0.000 0.000 0.190 218 A C 1.748 179.290 177.584 -0.071 0.000 1.737 218 A CA 0.503 52.516 52.037 -0.039 0.000 1.257 218 A CB 0.015 19.014 19.000 -0.001 0.000 1.401 218 A HN 0.198 nan 8.150 nan 0.000 0.430 219 A N 0.243 122.999 122.820 -0.106 0.000 2.281 219 A HA 0.535 4.855 4.320 0.000 0.000 0.231 219 A C 0.998 178.476 177.584 -0.178 0.000 1.317 219 A CA 1.161 53.130 52.037 -0.114 0.000 0.959 219 A CB -1.178 17.773 19.000 -0.081 0.000 0.900 219 A HN 1.731 nan 8.150 nan 0.000 0.497 220 G N -2.408 106.283 108.800 -0.182 0.000 2.336 220 G HA2 0.564 4.524 3.960 0.000 0.000 0.286 220 G HA3 0.564 4.524 3.960 0.000 0.000 0.286 220 G C -0.146 174.674 174.900 -0.134 0.000 1.269 220 G CA -0.084 44.913 45.100 -0.171 0.000 0.873 220 G HN 0.891 nan 8.290 nan 0.000 0.494 221 S N -0.892 114.744 115.700 -0.107 0.000 2.584 221 S HA 0.583 5.053 4.470 0.000 0.000 0.270 221 S C 0.825 175.395 174.600 -0.050 0.000 1.346 221 S CA 0.941 59.105 58.200 -0.060 0.000 1.018 221 S CB 0.447 63.627 63.200 -0.033 0.000 0.899 221 S HN 1.833 nan 8.310 nan 0.000 0.542 222 T N 4.639 119.184 114.554 -0.015 0.000 2.761 222 T HA 0.416 4.766 4.350 0.000 0.000 0.287 222 T C -2.020 172.707 174.700 0.044 0.000 0.931 222 T CA -1.369 60.740 62.100 0.015 0.000 1.164 222 T CB -0.211 68.667 68.868 0.016 0.000 0.876 222 T HN 0.495 nan 8.240 nan 0.000 0.534 223 P HA 0.286 nan 4.420 nan 0.000 0.274 223 P C -0.656 176.723 177.300 0.131 0.000 1.256 223 P CA -0.481 62.703 63.100 0.140 0.000 0.795 223 P CB 0.768 32.628 31.700 0.267 0.000 1.038 224 V N 1.027 121.018 119.914 0.129 0.000 2.612 224 V HA 0.223 4.343 4.120 0.000 0.000 0.301 224 V C -0.195 175.995 176.094 0.160 0.000 1.046 224 V CA -0.582 61.790 62.300 0.119 0.000 0.946 224 V CB 1.115 32.984 31.823 0.077 0.000 1.003 224 V HN 0.499 nan 8.190 nan 0.000 0.459 225 Y N 3.438 123.767 120.300 0.049 0.000 2.323 225 Y HA 0.670 5.220 4.550 0.000 0.000 0.331 225 Y C -0.497 175.423 175.900 0.033 0.000 1.092 225 Y CA -0.429 57.714 58.100 0.072 0.000 1.150 225 Y CB 1.612 40.160 38.460 0.147 0.000 1.200 225 Y HN 0.347 nan 8.280 nan 0.000 0.472 226 V N 5.473 124.954 119.914 -0.721 0.000 2.525 226 V HA 0.829 4.949 4.120 0.000 0.000 0.299 226 V C -0.199 175.367 176.094 -0.880 0.000 1.034 226 V CA -0.188 61.782 62.300 -0.549 0.000 0.863 226 V CB 1.255 32.947 31.823 -0.218 0.000 0.999 226 V HN 1.042 nan 8.190 nan 0.000 0.423 227 G N 2.667 111.024 108.800 -0.738 0.000 2.667 227 G HA2 0.632 4.592 3.960 0.000 0.000 0.294 227 G HA3 0.632 4.592 3.960 0.000 0.000 0.294 227 G C -1.374 173.118 174.900 -0.679 0.000 1.467 227 G CA -0.342 44.483 45.100 -0.459 0.000 0.852 227 G HN 0.380 nan 8.290 nan 0.000 0.521 228 F N 1.629 121.559 119.950 -0.032 0.000 2.810 228 F HA 0.429 4.956 4.527 0.000 0.000 0.353 228 F C 1.616 176.921 175.800 -0.825 0.000 1.227 228 F CA 0.100 57.882 58.000 -0.364 0.000 1.210 228 F CB 0.888 39.784 39.000 -0.172 0.000 1.039 228 F HN 1.040 nan 8.300 nan 0.000 0.509 229 G N 0.933 109.487 108.800 -0.410 0.000 2.698 229 G HA2 -0.415 3.545 3.960 0.000 0.000 0.346 229 G HA3 -0.415 3.545 3.960 0.000 0.000 0.346 229 G C 1.484 176.183 174.900 -0.336 0.000 1.287 229 G CA 1.043 45.972 45.100 -0.285 0.000 0.990 229 G HN 0.295 nan 8.290 nan 0.000 0.545 230 S N 0.930 116.333 115.700 -0.495 0.000 2.561 230 S HA 0.247 4.717 4.470 0.000 0.000 0.225 230 S C 1.275 175.776 174.600 -0.167 0.000 0.977 230 S CA 0.846 58.593 58.200 -0.754 0.000 0.926 230 S CB -0.104 62.447 63.200 -1.081 0.000 0.769 230 S HN 0.710 nan 8.310 nan 0.000 0.533 231 S N 1.831 117.459 115.700 -0.120 0.000 2.575 231 S HA 0.267 4.737 4.470 0.000 0.000 0.295 231 S C 1.088 175.745 174.600 0.094 0.000 1.267 231 S CA 0.393 58.599 58.200 0.010 0.000 1.074 231 S CB 0.610 63.809 63.200 -0.002 0.000 0.829 231 S HN 0.596 nan 8.310 nan 0.000 0.497 232 S N 1.335 117.107 115.700 0.119 0.000 2.787 232 S HA 0.485 4.955 4.470 0.000 0.000 0.255 232 S C 0.854 175.496 174.600 0.070 0.000 1.051 232 S CA -0.100 58.178 58.200 0.130 0.000 1.124 232 S CB 0.069 63.390 63.200 0.201 0.000 1.104 232 S HN 0.923 nan 8.310 nan 0.000 0.623 233 R N 1.804 122.330 120.500 0.044 0.000 2.756 233 R HA 0.468 4.808 4.340 0.000 0.000 0.264 233 R C -1.558 174.740 176.300 -0.004 0.000 1.026 233 R CA -0.460 55.654 56.100 0.022 0.000 1.121 233 R CB -1.513 28.794 30.300 0.011 0.000 0.999 233 R HN 0.225 nan 8.270 nan 0.000 0.449 234 P HA -0.085 nan 4.420 nan 0.000 0.220 234 P C 1.226 178.502 177.300 -0.040 0.000 1.148 234 P CA 1.640 64.731 63.100 -0.014 0.000 0.803 234 P CB 0.248 31.945 31.700 -0.005 0.000 0.782 235 A N -0.845 121.944 122.820 -0.051 0.000 1.969 235 A HA -0.165 4.155 4.320 0.000 0.000 0.218 235 A C 2.144 179.636 177.584 -0.153 0.000 1.169 235 A CA 2.072 54.060 52.037 -0.081 0.000 0.635 235 A CB -1.875 17.083 19.000 -0.069 0.000 0.810 235 A HN 0.135 nan 8.150 nan 0.000 0.445 236 T N 0.702 115.148 114.554 -0.180 0.000 2.653 236 T HA -0.279 4.071 4.350 0.000 0.000 0.267 236 T C 2.150 176.669 174.700 -0.301 0.000 1.037 236 T CA 2.188 64.093 62.100 -0.326 0.000 1.159 236 T CB -0.576 68.180 68.868 -0.187 0.000 0.859 236 T HN 0.678 nan 8.240 nan 0.000 0.449 237 A N 1.771 124.507 122.820 -0.140 0.000 1.902 237 A HA -0.175 4.146 4.320 0.000 0.000 0.217 237 A C 2.188 179.724 177.584 -0.080 0.000 1.181 237 A CA 1.827 53.817 52.037 -0.079 0.000 0.623 237 A CB -0.629 18.349 19.000 -0.037 0.000 0.818 237 A HN 0.460 nan 8.150 nan 0.000 0.443 238 D N 0.025 120.372 120.400 -0.089 0.000 2.117 238 D HA -0.069 4.572 4.640 0.000 0.000 0.197 238 D C 2.293 178.545 176.300 -0.081 0.000 0.987 238 D CA 1.435 55.396 54.000 -0.066 0.000 0.829 238 D CB -0.310 40.456 40.800 -0.056 0.000 0.961 238 D HN 0.434 nan 8.370 nan 0.000 0.460 239 A N 1.524 124.244 122.820 -0.168 0.000 1.883 239 A HA -0.101 4.219 4.320 0.000 0.000 0.217 239 A C 2.385 179.923 177.584 -0.077 0.000 1.186 239 A CA 2.287 54.207 52.037 -0.195 0.000 0.624 239 A CB -0.711 18.005 19.000 -0.474 0.000 0.822 239 A HN 0.247 nan 8.150 nan 0.000 0.444 240 A N -0.401 122.361 122.820 -0.096 0.000 1.908 240 A HA -0.164 4.156 4.320 0.000 0.000 0.218 240 A C 2.246 179.895 177.584 0.107 0.000 1.181 240 A CA 2.546 54.694 52.037 0.186 0.000 0.627 240 A CB -0.719 18.388 19.000 0.179 0.000 0.818 240 A HN 0.489 nan 8.150 nan 0.000 0.445 241 K N -0.791 119.633 120.400 0.039 0.000 2.009 241 K HA -0.156 4.164 4.320 0.000 0.000 0.210 241 K C 2.176 178.799 176.600 0.038 0.000 1.049 241 K CA 1.952 58.258 56.287 0.031 0.000 0.929 241 K CB -0.696 31.810 32.500 0.010 0.000 0.714 241 K HN 0.520 nan 8.250 nan 0.000 0.440 242 M N 0.222 119.842 119.600 0.033 0.000 2.108 242 M HA 0.010 4.490 4.480 0.000 0.000 0.261 242 M C 2.571 178.905 176.300 0.056 0.000 1.066 242 M CA 2.117 57.439 55.300 0.036 0.000 1.107 242 M CB -1.785 30.831 32.600 0.027 0.000 1.356 242 M HN 0.461 nan 8.290 nan 0.000 0.406 243 A N 0.864 123.738 122.820 0.090 0.000 1.877 243 A HA -0.125 4.195 4.320 0.000 0.000 0.216 243 A C 2.190 179.817 177.584 0.073 0.000 1.186 243 A CA 1.300 53.400 52.037 0.104 0.000 0.620 243 A CB -0.662 18.447 19.000 0.182 0.000 0.822 243 A HN 0.365 nan 8.150 nan 0.000 0.443 244 I N 0.160 120.773 120.570 0.072 0.000 2.151 244 I HA -0.270 3.900 4.170 0.000 0.000 0.243 244 I C 2.313 178.458 176.117 0.047 0.000 1.080 244 I CA 1.795 63.128 61.300 0.054 0.000 1.339 244 I CB -1.255 36.775 38.000 0.050 0.000 1.039 244 I HN 0.394 nan 8.210 nan 0.000 0.409 245 K N 0.701 121.127 120.400 0.043 0.000 2.026 245 K HA -0.143 4.177 4.320 0.000 0.000 0.208 245 K C 2.235 178.856 176.600 0.034 0.000 1.048 245 K CA 1.665 57.973 56.287 0.035 0.000 0.929 245 K CB -0.229 32.289 32.500 0.029 0.000 0.713 245 K HN 0.305 nan 8.250 nan 0.000 0.439 246 A N 1.043 123.885 122.820 0.037 0.000 1.908 246 A HA -0.132 4.188 4.320 0.000 0.000 0.218 246 A C 2.348 179.952 177.584 0.033 0.000 1.181 246 A CA 1.562 53.618 52.037 0.033 0.000 0.627 246 A CB -0.637 18.384 19.000 0.035 0.000 0.818 246 A HN 0.096 nan 8.150 nan 0.000 0.445 247 V N -0.520 119.417 119.914 0.039 0.000 2.515 247 V HA -0.183 3.937 4.120 0.000 0.000 0.250 247 V C 2.539 178.658 176.094 0.042 0.000 1.058 247 V CA 2.051 64.376 62.300 0.041 0.000 1.064 247 V CB -0.774 31.078 31.823 0.048 0.000 0.675 247 V HN 0.509 nan 8.190 nan 0.000 0.461 248 R N -0.166 120.360 120.500 0.043 0.000 2.153 248 R HA 0.032 4.372 4.340 0.000 0.000 0.218 248 R C 2.327 178.646 176.300 0.032 0.000 1.072 248 R CA 1.113 57.238 56.100 0.041 0.000 0.990 248 R CB -0.324 30.001 30.300 0.042 0.000 0.889 248 R HN 0.525 nan 8.270 nan 0.000 0.452 249 A N -0.088 122.749 122.820 0.028 0.000 2.014 249 A HA -0.067 4.253 4.320 0.000 0.000 0.218 249 A C 1.935 179.531 177.584 0.021 0.000 1.163 249 A CA 1.310 53.360 52.037 0.023 0.000 0.652 249 A CB -0.074 18.938 19.000 0.021 0.000 0.808 249 A HN 0.200 nan 8.150 nan 0.000 0.449 250 S N -1.400 114.314 115.700 0.023 0.000 2.489 250 S HA 0.295 4.765 4.470 0.000 0.000 0.228 250 S C 1.400 176.012 174.600 0.020 0.000 0.995 250 S CA 0.849 59.062 58.200 0.020 0.000 0.934 250 S CB -0.098 63.115 63.200 0.022 0.000 0.771 250 S HN 1.656 nan 8.310 nan 0.000 0.522 251 G N 1.616 110.430 108.800 0.024 0.000 2.142 251 G HA2 -0.227 3.733 3.960 0.000 0.000 0.225 251 G HA3 -0.227 3.733 3.960 0.000 0.000 0.225 251 G C -0.119 174.796 174.900 0.025 0.000 1.015 251 G CA -0.370 44.744 45.100 0.022 0.000 0.716 251 G HN 0.433 nan 8.290 nan 0.000 0.508 252 R N -0.656 119.865 120.500 0.035 0.000 2.778 252 R HA 0.684 5.024 4.340 0.000 0.000 0.277 252 R C 0.794 177.135 176.300 0.068 0.000 0.977 252 R CA -1.026 55.100 56.100 0.043 0.000 0.950 252 R CB 1.309 31.635 30.300 0.043 0.000 1.165 252 R HN 0.296 nan 8.270 nan 0.000 0.474 253 R N 0.945 121.495 120.500 0.083 0.000 2.726 253 R HA 0.402 4.742 4.340 0.000 0.000 0.272 253 R C -0.046 176.373 176.300 0.197 0.000 1.097 253 R CA -0.130 56.063 56.100 0.156 0.000 1.198 253 R CB 0.355 30.744 30.300 0.149 0.000 1.114 253 R HN 0.391 nan 8.270 nan 0.000 0.550 254 I N -0.092 120.641 120.570 0.271 0.000 2.730 254 I HA 0.332 4.502 4.170 0.000 0.000 0.298 254 I C -1.002 175.207 176.117 0.153 0.000 1.089 254 I CA -1.078 60.329 61.300 0.177 0.000 1.041 254 I CB 2.529 40.590 38.000 0.102 0.000 1.235 254 I HN 0.171 nan 8.210 nan 0.000 0.423 255 V N 5.624 125.573 119.914 0.059 0.000 2.419 255 V HA 0.378 4.498 4.120 0.000 0.000 0.287 255 V C -0.532 175.487 176.094 -0.125 0.000 1.017 255 V CA -0.462 61.822 62.300 -0.026 0.000 0.844 255 V CB 1.631 33.479 31.823 0.041 0.000 1.011 255 V HN 0.425 nan 8.190 nan 0.000 0.429 256 L N 4.163 125.327 121.223 -0.097 0.000 2.344 256 L HA 0.783 5.123 4.340 0.000 0.000 0.272 256 L C 0.249 177.055 176.870 -0.105 0.000 1.035 256 L CA 0.615 55.362 54.840 -0.155 0.000 0.807 256 L CB 2.267 44.292 42.059 -0.056 0.000 1.237 256 L HN 0.597 nan 8.230 nan 0.000 0.442 257 S N 2.794 118.415 115.700 -0.130 0.000 2.473 257 S HA 0.482 4.953 4.470 0.000 0.000 0.307 257 S C 0.834 175.462 174.600 0.048 0.000 1.094 257 S CA -0.718 57.483 58.200 0.000 0.000 1.070 257 S CB 1.774 65.007 63.200 0.057 0.000 1.019 257 S HN 0.638 nan 8.310 nan 0.000 0.480 258 R N 2.008 122.551 120.500 0.072 0.000 2.083 258 R HA -0.002 4.338 4.340 0.000 0.000 0.237 258 R C 1.531 177.904 176.300 0.122 0.000 1.137 258 R CA 1.024 57.173 56.100 0.082 0.000 0.951 258 R CB -0.702 29.641 30.300 0.073 0.000 0.851 258 R HN 0.955 nan 8.270 nan 0.000 0.434 259 G N 0.048 108.940 108.800 0.152 0.000 2.641 259 G HA2 -0.294 3.666 3.960 0.000 0.000 0.254 259 G HA3 -0.294 3.666 3.960 0.000 0.000 0.254 259 G C 0.004 175.115 174.900 0.351 0.000 1.315 259 G CA 0.228 45.456 45.100 0.214 0.000 0.907 259 G HN 0.412 nan 8.290 nan 0.000 0.572 260 W N 0.235 121.548 121.300 0.022 0.000 2.658 260 W HA 0.436 5.096 4.660 0.000 0.000 0.263 260 W C 2.800 179.326 176.519 0.011 0.000 1.274 260 W CA 1.448 58.801 57.345 0.014 0.000 1.343 260 W CB -0.848 28.623 29.460 0.019 0.000 1.106 260 W HN 0.905 nan 8.180 nan 0.000 0.615 261 A N -0.280 122.674 122.820 0.223 0.000 2.206 261 A HA -0.019 4.301 4.320 0.000 0.000 0.211 261 A C 0.724 178.355 177.584 0.079 0.000 1.158 261 A CA 0.967 53.077 52.037 0.121 0.000 0.761 261 A CB -0.442 18.610 19.000 0.086 0.000 0.801 261 A HN 0.198 nan 8.150 nan 0.000 0.473 262 D N -0.811 119.641 120.400 0.088 0.000 2.870 262 D HA -0.145 4.495 4.640 0.000 0.000 0.228 262 D C 0.012 176.338 176.300 0.043 0.000 1.147 262 D CA 0.735 54.766 54.000 0.052 0.000 0.757 262 D CB -1.685 39.128 40.800 0.021 0.000 1.091 262 D HN 0.519 nan 8.370 nan 0.000 0.429 263 L N -0.800 120.458 121.223 0.058 0.000 2.477 263 L HA 0.119 4.459 4.340 0.000 0.000 0.289 263 L C 1.304 178.191 176.870 0.030 0.000 1.279 263 L CA 0.406 55.274 54.840 0.047 0.000 0.825 263 L CB 0.069 42.172 42.059 0.073 0.000 1.085 263 L HN 0.049 nan 8.230 nan 0.000 0.548 264 V N -1.367 118.559 119.914 0.020 0.000 3.120 264 V HA 0.457 4.577 4.120 0.000 0.000 0.303 264 V C -0.458 175.639 176.094 0.003 0.000 1.238 264 V CA -1.101 61.202 62.300 0.005 0.000 1.008 264 V CB 1.716 33.537 31.823 -0.003 0.000 1.064 264 V HN 0.583 nan 8.190 nan 0.000 0.434 265 L N 2.936 124.154 121.223 -0.009 0.000 2.472 265 L HA 0.451 4.791 4.340 0.000 0.000 0.260 265 L C -1.105 175.763 176.870 -0.003 0.000 1.209 265 L CA -1.008 53.828 54.840 -0.006 0.000 0.817 265 L CB 1.259 43.305 42.059 -0.022 0.000 1.106 265 L HN 0.690 nan 8.230 nan 0.000 0.479 266 P HA 0.197 nan 4.420 nan 0.000 0.281 266 P C -0.854 176.449 177.300 0.004 0.000 1.291 266 P CA 0.177 63.280 63.100 0.005 0.000 0.906 266 P CB 0.982 32.688 31.700 0.010 0.000 1.388 267 D N -0.652 119.751 120.400 0.005 0.000 2.732 267 D HA 0.209 4.849 4.640 0.000 0.000 0.229 267 D C 0.249 176.550 176.300 0.001 0.000 1.152 267 D CA -0.241 53.763 54.000 0.007 0.000 0.854 267 D CB 1.258 42.069 40.800 0.018 0.000 1.590 267 D HN -0.103 nan 8.370 nan 0.000 0.468 268 D N 0.607 121.007 120.400 0.000 0.000 2.378 268 D HA 0.165 4.805 4.640 0.000 0.000 0.227 268 D C 1.148 177.455 176.300 0.011 0.000 1.012 268 D CA 0.253 54.250 54.000 -0.005 0.000 0.905 268 D CB -0.299 40.498 40.800 -0.005 0.000 0.895 268 D HN 0.481 nan 8.370 nan 0.000 0.532 269 G N -1.176 107.639 108.800 0.025 0.000 2.349 269 G HA2 0.334 4.294 3.960 0.000 0.000 0.232 269 G HA3 0.334 4.294 3.960 0.000 0.000 0.232 269 G C 1.238 176.188 174.900 0.083 0.000 1.240 269 G CA 0.306 45.436 45.100 0.049 0.000 0.870 269 G HN 0.764 nan 8.290 nan 0.000 0.528 270 A N 1.343 124.222 122.820 0.098 0.000 2.238 270 A HA 0.096 4.416 4.320 0.000 0.000 0.208 270 A C 1.807 179.538 177.584 0.245 0.000 1.177 270 A CA 1.277 53.406 52.037 0.153 0.000 0.804 270 A CB 0.023 19.079 19.000 0.094 0.000 0.823 270 A HN 0.711 nan 8.150 nan 0.000 0.482 271 D N -1.236 119.287 120.400 0.206 0.000 2.339 271 D HA 0.067 4.707 4.640 0.000 0.000 0.217 271 D C 0.419 176.957 176.300 0.396 0.000 1.050 271 D CA 0.077 54.216 54.000 0.233 0.000 0.856 271 D CB -0.574 40.302 40.800 0.127 0.000 0.922 271 D HN 0.279 nan 8.370 nan 0.000 0.518 272 C N -0.453 119.063 119.300 0.361 0.000 2.822 272 C HA 0.801 5.261 4.460 0.000 0.000 0.341 272 C C -0.836 174.149 174.990 -0.009 0.000 1.301 272 C CA -0.911 58.231 59.018 0.207 0.000 1.706 272 C CB 1.420 29.213 27.740 0.088 0.000 2.178 272 C HN 0.309 nan 8.230 nan 0.000 0.481 273 F N 0.378 120.106 119.950 -0.370 0.000 2.651 273 F HA 0.512 5.039 4.527 -0.000 0.000 0.327 273 F C -1.005 174.619 175.800 -0.294 0.000 1.133 273 F CA -0.586 57.102 58.000 -0.520 0.000 1.076 273 F CB 0.946 39.205 39.000 -1.236 0.000 1.315 273 F HN 0.401 nan 8.300 nan 0.000 0.499 274 V N 5.723 125.666 119.914 0.049 0.000 2.532 274 V HA 0.753 4.873 4.120 0.000 0.000 0.295 274 V C -0.451 175.800 176.094 0.262 0.000 1.041 274 V CA -0.704 61.657 62.300 0.102 0.000 0.926 274 V CB 1.287 33.102 31.823 -0.013 0.000 0.992 274 V HN 0.638 nan 8.190 nan 0.000 0.457 275 V N 0.910 120.934 119.914 0.184 0.000 2.876 275 V HA 1.028 5.148 4.120 0.000 0.000 0.312 275 V C 0.286 176.445 176.094 0.107 0.000 1.085 275 V CA 0.158 62.562 62.300 0.173 0.000 0.945 275 V CB 1.403 33.292 31.823 0.111 0.000 1.017 275 V HN 0.908 nan 8.190 nan 0.000 0.428 276 G N 1.444 110.300 108.800 0.095 0.000 3.329 276 G HA2 0.398 4.358 3.960 0.000 0.000 0.180 276 G HA3 0.398 4.358 3.960 0.000 0.000 0.180 276 G C -0.115 174.829 174.900 0.073 0.000 1.640 276 G CA -0.150 44.996 45.100 0.078 0.000 1.018 276 G HN 0.980 nan 8.290 nan 0.000 0.581 277 E N -0.350 119.888 120.200 0.062 0.000 2.406 277 E HA 0.344 4.694 4.350 0.000 0.000 0.258 277 E C -0.535 176.082 176.600 0.028 0.000 1.043 277 E CA 0.131 56.561 56.400 0.050 0.000 0.929 277 E CB 0.584 30.313 29.700 0.047 0.000 0.969 277 E HN 0.309 nan 8.360 nan 0.000 0.462 278 V N 4.668 124.585 119.914 0.006 0.000 3.130 278 V HA 0.371 4.491 4.120 0.000 0.000 0.310 278 V C -0.973 175.076 176.094 -0.075 0.000 1.158 278 V CA -1.086 61.198 62.300 -0.027 0.000 1.029 278 V CB 2.314 34.121 31.823 -0.026 0.000 1.057 278 V HN 0.802 nan 8.190 nan 0.000 0.436 279 N N 4.082 122.728 118.700 -0.091 0.000 2.605 279 N HA 0.173 4.913 4.740 0.000 0.000 0.258 279 N C 1.000 176.377 175.510 -0.220 0.000 1.156 279 N CA 0.210 53.185 53.050 -0.125 0.000 1.008 279 N CB 0.315 38.748 38.487 -0.090 0.000 1.354 279 N HN 0.759 nan 8.380 nan 0.000 0.509 280 L N 2.320 123.341 121.223 -0.337 0.000 2.013 280 L HA -0.278 4.062 4.340 0.000 0.000 0.212 280 L C 2.196 178.661 176.870 -0.675 0.000 1.073 280 L CA 1.549 55.978 54.840 -0.685 0.000 0.753 280 L CB -0.160 41.365 42.059 -0.891 0.000 0.890 280 L HN 0.573 nan 8.230 nan 0.000 0.432 281 Q N -0.629 118.933 119.800 -0.395 0.000 2.077 281 Q HA -0.303 4.037 4.340 0.000 0.000 0.206 281 Q C 2.120 178.041 176.000 -0.130 0.000 0.989 281 Q CA 2.146 57.822 55.803 -0.212 0.000 0.853 281 Q CB -0.095 28.568 28.738 -0.124 0.000 0.907 281 Q HN 0.303 nan 8.270 nan 0.000 0.418 282 E N 0.428 120.549 120.200 -0.130 0.000 2.072 282 E HA -0.169 4.181 4.350 0.000 0.000 0.191 282 E C 1.647 178.213 176.600 -0.058 0.000 0.985 282 E CA 0.787 57.142 56.400 -0.075 0.000 0.801 282 E CB -0.247 29.411 29.700 -0.070 0.000 0.750 282 E HN 0.235 nan 8.360 nan 0.000 0.452 283 L N -0.298 120.860 121.223 -0.109 0.000 2.056 283 L HA -0.031 4.309 4.340 0.000 0.000 0.207 283 L C 1.987 178.912 176.870 0.091 0.000 1.078 283 L CA 1.446 56.259 54.840 -0.044 0.000 0.749 283 L CB -0.686 41.315 42.059 -0.098 0.000 0.901 283 L HN 0.123 nan 8.230 nan 0.000 0.433 284 F N 0.181 120.045 119.950 -0.143 0.000 2.250 284 F HA -0.019 4.508 4.527 0.000 0.000 0.301 284 F C 2.323 178.078 175.800 -0.074 0.000 1.077 284 F CA 0.816 58.731 58.000 -0.141 0.000 1.348 284 F CB -1.599 37.295 39.000 -0.178 0.000 1.040 284 F HN 0.238 nan 8.300 nan 0.000 0.509 285 G N -0.581 108.299 108.800 0.132 0.000 3.181 285 G HA2 0.021 3.981 3.960 0.000 0.000 0.219 285 G HA3 0.021 3.981 3.960 0.000 0.000 0.219 285 G C 1.195 176.125 174.900 0.050 0.000 1.182 285 G CA -0.179 44.961 45.100 0.066 0.000 0.791 285 G HN 0.279 nan 8.290 nan 0.000 0.537 286 R N -0.495 120.045 120.500 0.068 0.000 2.563 286 R HA 0.265 4.605 4.340 0.000 0.000 0.443 286 R C -0.538 175.808 176.300 0.077 0.000 0.956 286 R CA -0.133 56.000 56.100 0.056 0.000 1.141 286 R CB 1.296 31.622 30.300 0.042 0.000 1.553 286 R HN 0.247 nan 8.270 nan 0.000 0.577 287 V N -4.304 115.662 119.914 0.086 0.000 3.102 287 V HA 0.782 4.902 4.120 0.000 0.000 0.312 287 V C 0.799 176.924 176.094 0.052 0.000 1.135 287 V CA -0.647 61.711 62.300 0.098 0.000 1.022 287 V CB 1.878 33.797 31.823 0.160 0.000 1.056 287 V HN 0.011 nan 8.190 nan 0.000 0.436 288 A N 1.345 124.196 122.820 0.051 0.000 1.929 288 A HA 0.759 5.079 4.320 0.000 0.000 0.216 288 A C 1.228 178.811 177.584 -0.001 0.000 1.176 288 A CA 1.603 53.654 52.037 0.023 0.000 0.628 288 A CB -0.417 18.601 19.000 0.029 0.000 0.816 288 A HN 2.421 nan 8.150 nan 0.000 0.444 289 A N -2.941 119.880 122.820 0.000 0.000 2.467 289 A HA 0.703 5.023 4.320 0.000 0.000 0.301 289 A C -1.018 176.550 177.584 -0.026 0.000 1.126 289 A CA -0.008 52.002 52.037 -0.044 0.000 0.632 289 A CB -0.172 18.812 19.000 -0.028 0.000 1.331 289 A HN 1.712 nan 8.150 nan 0.000 0.482 290 A N 0.057 122.841 122.820 -0.061 0.000 2.398 290 A HA 0.735 5.055 4.320 0.000 0.000 0.301 290 A C -1.089 176.551 177.584 0.094 0.000 1.041 290 A CA -0.269 51.804 52.037 0.060 0.000 0.711 290 A CB 0.693 19.564 19.000 -0.215 0.000 1.240 290 A HN 0.834 nan 8.150 nan 0.000 0.420 291 I N 3.378 124.015 120.570 0.111 0.000 2.339 291 I HA 0.556 4.726 4.170 0.000 0.000 0.290 291 I C 0.043 176.111 176.117 -0.082 0.000 0.994 291 I CA -0.284 60.997 61.300 -0.032 0.000 1.191 291 I CB 1.294 39.283 38.000 -0.018 0.000 1.343 291 I HN 1.036 nan 8.210 nan 0.000 0.458 292 H N 3.341 122.352 119.070 -0.098 0.000 2.883 292 H HA 0.433 4.989 4.556 0.000 0.000 0.277 292 H C -0.816 174.609 175.328 0.163 0.000 1.451 292 H CA -1.056 54.897 56.048 -0.160 0.000 1.157 292 H CB 0.520 30.330 29.762 0.080 0.000 1.851 292 H HN 0.508 nan 8.280 nan 0.000 0.566 293 H N -0.747 118.505 119.070 0.302 0.000 2.671 293 H HA 0.209 4.765 4.556 0.000 0.000 0.372 293 H C -0.668 174.831 175.328 0.287 0.000 1.227 293 H CA -0.386 55.876 56.048 0.356 0.000 1.426 293 H CB 0.244 30.230 29.762 0.373 0.000 1.480 293 H HN 0.784 nan 8.280 nan 0.000 0.611 294 D N 0.444 120.943 120.400 0.166 0.000 2.455 294 D HA 0.151 4.791 4.640 0.000 0.000 0.234 294 D C -0.628 175.641 176.300 -0.052 0.000 1.224 294 D CA 0.223 54.276 54.000 0.088 0.000 0.999 294 D CB -0.037 40.858 40.800 0.158 0.000 1.072 294 D HN 0.508 nan 8.370 nan 0.000 0.514 295 S N 1.704 117.214 115.700 -0.318 0.000 2.569 295 S HA 0.674 5.144 4.470 0.000 0.000 0.280 295 S C 0.818 174.941 174.600 -0.794 0.000 1.111 295 S CA -0.225 57.667 58.200 -0.515 0.000 0.887 295 S CB 1.430 64.223 63.200 -0.677 0.000 1.095 295 S HN 0.364 nan 8.310 nan 0.000 0.476 296 A N 3.141 125.496 122.820 -0.775 0.000 1.832 296 A HA 0.176 4.496 4.320 0.000 0.000 0.214 296 A C 2.081 179.489 177.584 -0.294 0.000 1.200 296 A CA 1.947 53.618 52.037 -0.609 0.000 0.610 296 A CB -1.738 17.108 19.000 -0.257 0.000 0.842 296 A HN 1.128 nan 8.150 nan 0.000 0.444 297 G N -1.153 107.505 108.800 -0.236 0.000 2.446 297 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 297 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 297 G C 1.562 176.369 174.900 -0.156 0.000 1.168 297 G CA 1.812 46.813 45.100 -0.164 0.000 0.771 297 G HN 0.460 nan 8.290 nan 0.000 0.551 298 T N 0.770 115.188 114.554 -0.227 0.000 2.812 298 T HA -0.072 4.278 4.350 0.000 0.000 0.264 298 T C 2.642 177.188 174.700 -0.256 0.000 1.042 298 T CA 1.667 63.621 62.100 -0.244 0.000 1.140 298 T CB -0.476 68.143 68.868 -0.415 0.000 0.870 298 T HN 0.284 nan 8.240 nan 0.000 0.445 299 T N 2.474 116.877 114.554 -0.251 0.000 2.746 299 T HA -0.040 4.310 4.350 0.000 0.000 0.267 299 T C 1.888 176.579 174.700 -0.015 0.000 1.039 299 T CA 0.880 62.947 62.100 -0.055 0.000 1.142 299 T CB -0.439 68.462 68.868 0.055 0.000 0.866 299 T HN 0.113 nan 8.240 nan 0.000 0.444 300 L N 0.750 121.963 121.223 -0.017 0.000 2.056 300 L HA 0.131 4.471 4.340 0.000 0.000 0.207 300 L C 2.162 179.042 176.870 0.016 0.000 1.078 300 L CA 1.450 56.295 54.840 0.008 0.000 0.749 300 L CB -0.633 41.428 42.059 0.004 0.000 0.901 300 L HN 0.231 nan 8.230 nan 0.000 0.433 301 L N -0.576 120.663 121.223 0.028 0.000 2.083 301 L HA -0.185 4.155 4.340 0.000 0.000 0.209 301 L C 2.524 179.515 176.870 0.202 0.000 1.083 301 L CA 1.189 56.082 54.840 0.087 0.000 0.752 301 L CB -0.781 41.301 42.059 0.040 0.000 0.899 301 L HN 0.397 nan 8.230 nan 0.000 0.433 302 A N -1.086 121.818 122.820 0.140 0.000 2.119 302 A HA -0.156 4.164 4.320 0.000 0.000 0.216 302 A C 2.242 179.776 177.584 -0.083 0.000 1.152 302 A CA 0.998 52.950 52.037 -0.141 0.000 0.708 302 A CB -0.281 18.399 19.000 -0.533 0.000 0.805 302 A HN 0.378 nan 8.150 nan 0.000 0.460 303 M N -0.257 119.329 119.600 -0.023 0.000 2.248 303 M HA -0.082 4.398 4.480 0.000 0.000 0.265 303 M C 2.112 178.409 176.300 -0.004 0.000 1.079 303 M CA 1.535 56.824 55.300 -0.017 0.000 1.150 303 M CB 0.032 32.630 32.600 -0.003 0.000 1.366 303 M HN 0.530 nan 8.290 nan 0.000 0.433 304 R N -0.247 120.261 120.500 0.013 0.000 2.276 304 R HA 0.184 4.524 4.340 0.000 0.000 0.203 304 R C 1.608 177.920 176.300 0.020 0.000 1.017 304 R CA 1.038 57.146 56.100 0.013 0.000 1.010 304 R CB -0.756 29.553 30.300 0.015 0.000 0.900 304 R HN 0.251 nan 8.270 nan 0.000 0.469 305 A N 1.075 123.915 122.820 0.033 0.000 2.072 305 A HA 0.292 4.612 4.320 0.000 0.000 0.216 305 A C 1.906 179.492 177.584 0.004 0.000 1.156 305 A CA 0.626 52.690 52.037 0.045 0.000 0.701 305 A CB -0.522 18.541 19.000 0.106 0.000 0.816 305 A HN 0.552 nan 8.150 nan 0.000 0.458 306 G N -0.520 108.270 108.800 -0.017 0.000 2.143 306 G HA2 -0.235 3.725 3.960 0.000 0.000 0.249 306 G HA3 -0.235 3.725 3.960 0.000 0.000 0.249 306 G C 0.217 175.092 174.900 -0.040 0.000 0.981 306 G CA 0.369 45.455 45.100 -0.024 0.000 0.665 306 G HN 1.367 nan 8.290 nan 0.000 0.528 307 I N -1.765 118.761 120.570 -0.072 0.000 2.460 307 I HA 0.733 4.903 4.170 0.000 0.000 0.298 307 I C -1.728 174.327 176.117 -0.103 0.000 0.989 307 I CA -3.094 58.153 61.300 -0.089 0.000 1.173 307 I CB 1.810 39.734 38.000 -0.127 0.000 1.338 307 I HN -0.107 nan 8.210 nan 0.000 0.456 308 P HA 0.102 nan 4.420 nan 0.000 0.270 308 P C -1.299 175.951 177.300 -0.083 0.000 1.227 308 P CA 0.066 63.127 63.100 -0.065 0.000 0.788 308 P CB 0.612 32.285 31.700 -0.045 0.000 0.926 309 Q N -0.005 119.754 119.800 -0.068 0.000 2.421 309 Q HA 0.652 4.992 4.340 0.000 0.000 0.280 309 Q C -0.812 175.130 176.000 -0.097 0.000 1.085 309 Q CA -0.717 55.038 55.803 -0.079 0.000 0.807 309 Q CB 2.383 31.095 28.738 -0.043 0.000 1.405 309 Q HN 0.361 nan 8.270 nan 0.000 0.419 310 I N 1.835 122.317 120.570 -0.145 0.000 2.448 310 I HA 0.353 4.523 4.170 0.000 0.000 0.281 310 I C -0.926 175.045 176.117 -0.242 0.000 1.027 310 I CA -0.865 60.357 61.300 -0.130 0.000 1.111 310 I CB 1.673 39.633 38.000 -0.067 0.000 1.236 310 I HN 0.234 nan 8.210 nan 0.000 0.452 311 V N 6.855 126.645 119.914 -0.206 0.000 2.398 311 V HA 0.312 4.433 4.120 0.000 0.000 0.286 311 V C 0.215 176.280 176.094 -0.049 0.000 1.026 311 V CA -0.780 61.385 62.300 -0.225 0.000 0.868 311 V CB 2.003 33.728 31.823 -0.164 0.000 0.982 311 V HN 0.358 nan 8.190 nan 0.000 0.443 312 V N 5.474 125.410 119.914 0.037 0.000 2.389 312 V HA 0.290 4.410 4.120 0.000 0.000 0.264 312 V C 0.663 176.820 176.094 0.104 0.000 1.049 312 V CA -0.483 61.881 62.300 0.107 0.000 0.932 312 V CB 0.616 32.569 31.823 0.217 0.000 1.011 312 V HN 0.829 nan 8.190 nan 0.000 0.475 313 R N 3.797 124.339 120.500 0.071 0.000 2.585 313 R HA 0.230 4.570 4.340 0.000 0.000 0.275 313 R C 1.634 177.982 176.300 0.080 0.000 1.018 313 R CA 1.004 57.147 56.100 0.072 0.000 1.072 313 R CB 0.476 30.806 30.300 0.050 0.000 0.953 313 R HN 0.779 nan 8.270 nan 0.000 0.419 314 R N 2.586 123.142 120.500 0.093 0.000 2.096 314 R HA 0.001 4.341 4.340 0.000 0.000 0.235 314 R C 0.681 177.017 176.300 0.060 0.000 1.127 314 R CA 2.207 58.358 56.100 0.085 0.000 0.968 314 R CB -0.650 29.710 30.300 0.099 0.000 0.861 314 R HN 0.436 nan 8.270 nan 0.000 0.440 315 V N -3.593 116.354 119.914 0.056 0.000 3.065 315 V HA 0.718 4.838 4.120 0.000 0.000 0.312 315 V C 0.169 176.286 176.094 0.038 0.000 1.412 315 V CA -0.863 61.462 62.300 0.042 0.000 1.039 315 V CB 1.093 32.941 31.823 0.042 0.000 1.077 315 V HN 0.423 nan 8.190 nan 0.000 0.473 316 V N -0.057 119.875 119.914 0.031 0.000 2.637 316 V HA 0.429 4.549 4.120 0.000 0.000 0.296 316 V C 0.086 176.198 176.094 0.030 0.000 1.046 316 V CA 0.210 62.526 62.300 0.027 0.000 1.066 316 V CB 0.124 31.959 31.823 0.021 0.000 0.968 316 V HN 0.791 nan 8.190 nan 0.000 0.483 317 D N 3.565 123.982 120.400 0.028 0.000 2.385 317 D HA 0.256 4.896 4.640 0.000 0.000 0.260 317 D C 0.278 176.593 176.300 0.025 0.000 1.326 317 D CA 0.456 54.473 54.000 0.029 0.000 1.023 317 D CB -0.145 40.669 40.800 0.023 0.000 1.083 317 D HN 0.931 nan 8.370 nan 0.000 0.517 318 N N 0.209 118.926 118.700 0.028 0.000 2.502 318 N HA 0.341 5.081 4.740 0.000 0.000 0.280 318 N C 1.284 176.808 175.510 0.024 0.000 1.223 318 N CA -0.616 52.448 53.050 0.023 0.000 0.966 318 N CB 0.490 38.991 38.487 0.023 0.000 1.203 318 N HN 0.045 nan 8.380 nan 0.000 0.565 319 V N -1.064 118.861 119.914 0.019 0.000 2.720 319 V HA -0.016 4.104 4.120 0.000 0.000 0.256 319 V C 1.875 177.981 176.094 0.020 0.000 1.082 319 V CA 2.721 65.031 62.300 0.018 0.000 1.101 319 V CB -1.464 30.367 31.823 0.013 0.000 0.693 319 V HN 0.729 nan 8.190 nan 0.000 0.479 320 V N -0.877 119.049 119.914 0.021 0.000 3.444 320 V HA 0.704 4.824 4.120 0.000 0.000 0.308 320 V C 0.538 176.651 176.094 0.031 0.000 1.371 320 V CA 1.548 63.861 62.300 0.022 0.000 1.141 320 V CB -0.747 31.086 31.823 0.017 0.000 1.037 320 V HN 1.200 nan 8.190 nan 0.000 0.433 321 E N -1.011 119.212 120.200 0.039 0.000 3.538 321 E HA 0.652 5.002 4.350 0.000 0.000 0.363 321 E C -0.857 175.779 176.600 0.059 0.000 1.052 321 E CA 0.331 56.763 56.400 0.053 0.000 0.848 321 E CB -0.423 29.309 29.700 0.054 0.000 1.255 321 E HN 1.959 nan 8.360 nan 0.000 0.483 322 Q N -0.248 119.598 119.800 0.076 0.000 2.375 322 Q HA 0.935 5.275 4.340 0.000 0.000 0.271 322 Q C 0.250 176.315 176.000 0.108 0.000 1.074 322 Q CA -0.454 55.395 55.803 0.076 0.000 0.808 322 Q CB 1.882 30.658 28.738 0.062 0.000 1.327 322 Q HN 2.296 nan 8.270 nan 0.000 0.441 323 A N 1.692 124.569 122.820 0.095 0.000 2.541 323 A HA 0.398 4.718 4.320 0.000 0.000 0.293 323 A C 0.668 178.322 177.584 0.116 0.000 1.307 323 A CA -0.044 52.068 52.037 0.125 0.000 0.978 323 A CB -0.845 18.214 19.000 0.097 0.000 1.111 323 A HN 1.130 nan 8.150 nan 0.000 0.535 324 Y N 2.966 123.293 120.300 0.045 0.000 1.993 324 Y HA -0.374 4.176 4.550 0.000 0.000 0.267 324 Y C 2.158 177.991 175.900 -0.111 0.000 1.155 324 Y CA 2.957 61.021 58.100 -0.060 0.000 1.105 324 Y CB -0.576 37.798 38.460 -0.142 0.000 0.960 324 Y HN 0.878 nan 8.280 nan 0.000 0.486 325 H N -0.637 118.439 119.070 0.011 0.000 2.353 325 H HA -0.056 4.500 4.556 0.000 0.000 0.300 325 H C 2.312 177.581 175.328 -0.099 0.000 1.090 325 H CA 1.399 57.400 56.048 -0.079 0.000 1.327 325 H CB -0.796 29.001 29.762 0.059 0.000 1.383 325 H HN 0.469 nan 8.280 nan 0.000 0.508 326 A N 1.197 124.063 122.820 0.077 0.000 1.859 326 A HA -0.261 4.059 4.320 0.000 0.000 0.217 326 A C 1.938 179.495 177.584 -0.045 0.000 1.198 326 A CA 2.200 54.245 52.037 0.013 0.000 0.629 326 A CB -0.614 18.405 19.000 0.031 0.000 0.830 326 A HN 0.366 nan 8.150 nan 0.000 0.446 327 D N -0.724 119.632 120.400 -0.073 0.000 2.104 327 D HA -0.139 4.501 4.640 0.000 0.000 0.194 327 D C 2.133 178.342 176.300 -0.152 0.000 0.994 327 D CA 0.983 54.923 54.000 -0.100 0.000 0.830 327 D CB -0.380 40.362 40.800 -0.097 0.000 0.959 327 D HN 0.187 nan 8.370 nan 0.000 0.452 328 R N 0.621 120.961 120.500 -0.267 0.000 2.103 328 R HA -0.097 4.243 4.340 0.000 0.000 0.242 328 R C 2.420 178.630 176.300 -0.150 0.000 1.142 328 R CA 0.409 56.336 56.100 -0.288 0.000 0.960 328 R CB -1.124 28.888 30.300 -0.480 0.000 0.858 328 R HN 0.199 nan 8.270 nan 0.000 0.439 329 V N 0.968 120.821 119.914 -0.102 0.000 2.427 329 V HA -0.200 3.920 4.120 0.000 0.000 0.248 329 V C 2.496 178.556 176.094 -0.057 0.000 1.051 329 V CA 1.728 63.992 62.300 -0.059 0.000 1.048 329 V CB -0.781 31.020 31.823 -0.037 0.000 0.666 329 V HN 0.326 nan 8.190 nan 0.000 0.456 330 A N 0.122 122.905 122.820 -0.061 0.000 1.873 330 A HA -0.202 4.118 4.320 0.000 0.000 0.215 330 A C 2.153 179.708 177.584 -0.049 0.000 1.186 330 A CA 1.644 53.651 52.037 -0.049 0.000 0.616 330 A CB -0.435 18.538 19.000 -0.045 0.000 0.823 330 A HN 0.626 nan 8.150 nan 0.000 0.442 331 E N 0.052 120.215 120.200 -0.063 0.000 2.153 331 E HA -0.132 4.218 4.350 0.000 0.000 0.194 331 E C 1.708 178.278 176.600 -0.050 0.000 0.988 331 E CA 1.080 57.445 56.400 -0.058 0.000 0.811 331 E CB -0.315 29.340 29.700 -0.076 0.000 0.746 331 E HN 0.614 nan 8.360 nan 0.000 0.466 332 L N -0.230 120.960 121.223 -0.055 0.000 2.418 332 L HA 0.098 4.438 4.340 0.000 0.000 0.218 332 L C 1.383 178.233 176.870 -0.034 0.000 1.125 332 L CA 0.426 55.240 54.840 -0.043 0.000 0.835 332 L CB -0.197 41.835 42.059 -0.045 0.000 0.953 332 L HN 0.298 nan 8.230 nan 0.000 0.454 333 G N 0.534 109.313 108.800 -0.035 0.000 2.198 333 G HA2 -0.251 3.709 3.960 0.000 0.000 0.257 333 G HA3 -0.251 3.709 3.960 0.000 0.000 0.257 333 G C 0.626 175.508 174.900 -0.029 0.000 1.042 333 G CA 0.391 45.474 45.100 -0.030 0.000 0.791 333 G HN 0.311 nan 8.290 nan 0.000 0.502 334 V N -3.112 116.782 119.914 -0.033 0.000 3.578 334 V HA 0.735 4.855 4.120 0.000 0.000 0.290 334 V C 1.140 177.212 176.094 -0.038 0.000 1.376 334 V CA 0.881 63.161 62.300 -0.033 0.000 1.083 334 V CB 0.192 31.995 31.823 -0.032 0.000 0.911 334 V HN 1.720 nan 8.190 nan 0.000 0.433 335 G N -0.707 108.070 108.800 -0.038 0.000 2.489 335 G HA2 0.552 4.512 3.960 0.000 0.000 0.305 335 G HA3 0.552 4.512 3.960 0.000 0.000 0.305 335 G C -1.831 173.045 174.900 -0.040 0.000 1.311 335 G CA -0.081 44.993 45.100 -0.043 0.000 0.813 335 G HN 0.213 nan 8.290 nan 0.000 0.480 336 V N -0.024 119.864 119.914 -0.044 0.000 2.769 336 V HA 0.815 4.935 4.120 0.000 0.000 0.312 336 V C 0.217 176.286 176.094 -0.041 0.000 1.061 336 V CA -0.334 61.945 62.300 -0.035 0.000 0.931 336 V CB 1.596 33.404 31.823 -0.026 0.000 1.010 336 V HN 1.520 nan 8.190 nan 0.000 0.433 337 A N 3.411 126.214 122.820 -0.029 0.000 2.318 337 A HA 0.877 5.197 4.320 0.000 0.000 0.324 337 A C -0.568 177.011 177.584 -0.007 0.000 1.170 337 A CA -0.554 51.469 52.037 -0.023 0.000 0.810 337 A CB 1.448 20.437 19.000 -0.018 0.000 1.198 337 A HN 1.400 nan 8.150 nan 0.000 0.484 338 V N 0.306 120.221 119.914 0.003 0.000 2.628 338 V HA 0.582 4.702 4.120 0.000 0.000 0.306 338 V C -0.681 175.428 176.094 0.025 0.000 1.045 338 V CA -1.104 61.204 62.300 0.014 0.000 0.905 338 V CB 1.678 33.513 31.823 0.020 0.000 0.997 338 V HN 0.765 nan 8.190 nan 0.000 0.436 339 D N 2.760 123.174 120.400 0.023 0.000 2.362 339 D HA 0.566 5.206 4.640 0.000 0.000 0.242 339 D C 0.409 176.726 176.300 0.028 0.000 1.132 339 D CA 0.568 54.584 54.000 0.026 0.000 0.907 339 D CB 1.935 42.748 40.800 0.021 0.000 1.195 339 D HN 0.971 nan 8.370 nan 0.000 0.429 340 G N -0.062 108.755 108.800 0.029 0.000 3.247 340 G HA2 0.364 4.324 3.960 0.000 0.000 0.226 340 G HA3 0.364 4.324 3.960 0.000 0.000 0.226 340 G C -1.920 172.989 174.900 0.014 0.000 1.220 340 G CA -0.647 44.465 45.100 0.020 0.000 0.875 340 G HN 0.211 nan 8.290 nan 0.000 0.606 341 P HA 0.063 nan 4.420 nan 0.000 0.218 341 P C 0.238 177.517 177.300 -0.035 0.000 1.149 341 P CA 0.777 63.870 63.100 -0.012 0.000 0.817 341 P CB 0.194 31.884 31.700 -0.016 0.000 0.785 342 V N 2.169 122.069 119.914 -0.024 0.000 2.250 342 V HA 0.232 4.352 4.120 0.000 0.000 0.268 342 V C -2.089 174.001 176.094 -0.006 0.000 1.043 342 V CA -1.929 60.354 62.300 -0.029 0.000 0.814 342 V CB 0.575 32.381 31.823 -0.030 0.000 1.072 342 V HN 0.066 nan 8.190 nan 0.000 0.451 343 P HA 0.087 nan 4.420 nan 0.000 0.268 343 P C 0.407 177.716 177.300 0.016 0.000 1.208 343 P CA 0.293 63.404 63.100 0.018 0.000 0.777 343 P CB 0.681 32.401 31.700 0.033 0.000 0.875 344 T N -0.631 113.932 114.554 0.015 0.000 2.802 344 T HA 0.147 4.497 4.350 0.000 0.000 0.305 344 T C 1.571 176.282 174.700 0.018 0.000 1.053 344 T CA -0.412 61.696 62.100 0.013 0.000 1.058 344 T CB 0.033 68.908 68.868 0.011 0.000 0.988 344 T HN 0.280 nan 8.240 nan 0.000 0.539 345 I N 1.190 121.770 120.570 0.017 0.000 2.439 345 I HA 0.017 4.187 4.170 0.000 0.000 0.251 345 I C 3.011 179.139 176.117 0.018 0.000 1.139 345 I CA 1.740 63.052 61.300 0.020 0.000 1.438 345 I CB -1.082 36.929 38.000 0.018 0.000 1.085 345 I HN 0.977 nan 8.210 nan 0.000 0.427 346 D N 0.753 121.161 120.400 0.014 0.000 2.084 346 D HA -0.226 4.414 4.640 0.000 0.000 0.194 346 D C 2.233 178.540 176.300 0.012 0.000 0.990 346 D CA 1.799 55.806 54.000 0.012 0.000 0.826 346 D CB -0.698 40.108 40.800 0.010 0.000 0.971 346 D HN 0.481 nan 8.370 nan 0.000 0.453 347 S N 0.028 115.736 115.700 0.013 0.000 2.359 347 S HA -0.124 4.346 4.470 0.000 0.000 0.224 347 S C 2.214 176.823 174.600 0.015 0.000 1.035 347 S CA 1.493 59.700 58.200 0.013 0.000 1.018 347 S CB -0.553 62.655 63.200 0.014 0.000 0.876 347 S HN 0.553 nan 8.310 nan 0.000 0.448 348 L N 1.130 122.365 121.223 0.021 0.000 2.141 348 L HA -0.023 4.317 4.340 0.000 0.000 0.209 348 L C 2.886 179.768 176.870 0.020 0.000 1.094 348 L CA 1.235 56.090 54.840 0.025 0.000 0.763 348 L CB -0.562 41.520 42.059 0.038 0.000 0.908 348 L HN 0.373 nan 8.230 nan 0.000 0.437 349 S N -0.145 115.566 115.700 0.018 0.000 2.387 349 S HA -0.097 4.373 4.470 0.000 0.000 0.226 349 S C 2.159 176.766 174.600 0.011 0.000 1.026 349 S CA 1.043 59.252 58.200 0.016 0.000 0.972 349 S CB -0.170 63.039 63.200 0.015 0.000 0.814 349 S HN 0.487 nan 8.310 nan 0.000 0.477 350 A N 1.940 124.766 122.820 0.009 0.000 1.855 350 A HA 0.169 4.489 4.320 0.000 0.000 0.215 350 A C 2.407 179.992 177.584 0.003 0.000 1.191 350 A CA 1.637 53.677 52.037 0.005 0.000 0.613 350 A CB -1.317 17.686 19.000 0.005 0.000 0.829 350 A HN 0.496 nan 8.150 nan 0.000 0.442 351 A N -0.472 122.350 122.820 0.003 0.000 1.917 351 A HA -0.139 4.181 4.320 0.000 0.000 0.219 351 A C 2.145 179.726 177.584 -0.004 0.000 1.182 351 A CA 1.986 54.022 52.037 -0.003 0.000 0.633 351 A CB -0.712 18.287 19.000 -0.003 0.000 0.819 351 A HN 0.721 nan 8.150 nan 0.000 0.448 352 L N 0.068 121.292 121.223 0.002 0.000 2.046 352 L HA -0.151 4.190 4.340 0.000 0.000 0.208 352 L C 1.561 178.432 176.870 0.001 0.000 1.077 352 L CA 2.489 57.330 54.840 0.003 0.000 0.747 352 L CB -0.898 41.168 42.059 0.011 0.000 0.896 352 L HN 0.342 nan 8.230 nan 0.000 0.432 353 D N -1.244 119.158 120.400 0.003 0.000 2.178 353 D HA -0.128 4.512 4.640 0.000 0.000 0.202 353 D C 2.013 178.312 176.300 -0.002 0.000 0.974 353 D CA 1.593 55.594 54.000 0.002 0.000 0.841 353 D CB 0.005 40.807 40.800 0.003 0.000 0.953 353 D HN 0.378 nan 8.370 nan 0.000 0.478 354 T N 0.594 115.145 114.554 -0.004 0.000 2.737 354 T HA -0.075 4.275 4.350 0.000 0.000 0.265 354 T C 2.047 176.740 174.700 -0.011 0.000 1.038 354 T CA 1.430 63.526 62.100 -0.007 0.000 1.144 354 T CB -0.291 68.572 68.868 -0.009 0.000 0.866 354 T HN 0.163 nan 8.240 nan 0.000 0.434 355 A N 1.567 124.380 122.820 -0.013 0.000 1.892 355 A HA -0.014 4.306 4.320 0.000 0.000 0.218 355 A C 2.018 179.593 177.584 -0.016 0.000 1.188 355 A CA 1.319 53.345 52.037 -0.018 0.000 0.631 355 A CB -0.949 18.037 19.000 -0.022 0.000 0.822 355 A HN 0.510 nan 8.150 nan 0.000 0.447 356 L N -0.156 121.061 121.223 -0.010 0.000 2.693 356 L HA 0.179 4.519 4.340 0.000 0.000 0.242 356 L C 0.938 177.804 176.870 -0.007 0.000 1.157 356 L CA -0.158 54.677 54.840 -0.008 0.000 0.929 356 L CB -0.697 41.360 42.059 -0.002 0.000 1.103 356 L HN 0.395 nan 8.230 nan 0.000 0.430 357 A N -0.215 122.600 122.820 -0.008 0.000 2.309 357 A HA 0.443 4.763 4.320 0.000 0.000 0.298 357 A C -1.478 176.101 177.584 -0.009 0.000 1.165 357 A CA -1.391 50.642 52.037 -0.007 0.000 0.821 357 A CB 0.584 19.579 19.000 -0.007 0.000 1.102 357 A HN -0.020 nan 8.150 nan 0.000 0.500 358 P HA -0.315 nan 4.420 nan 0.000 0.222 358 P C 1.416 178.710 177.300 -0.010 0.000 1.159 358 P CA 2.146 65.241 63.100 -0.008 0.000 0.920 358 P CB 0.194 31.890 31.700 -0.007 0.000 0.793 359 E N -0.794 119.400 120.200 -0.010 0.000 2.065 359 E HA -0.228 4.122 4.350 0.000 0.000 0.201 359 E C 1.873 178.464 176.600 -0.014 0.000 1.016 359 E CA 1.540 57.934 56.400 -0.011 0.000 0.818 359 E CB -0.487 29.207 29.700 -0.011 0.000 0.749 359 E HN 0.191 nan 8.360 nan 0.000 0.453 360 I N -0.111 120.450 120.570 -0.015 0.000 2.480 360 I HA -0.115 4.055 4.170 0.000 0.000 0.251 360 I C 2.635 178.740 176.117 -0.020 0.000 1.124 360 I CA 0.345 61.634 61.300 -0.019 0.000 1.444 360 I CB -0.248 37.740 38.000 -0.021 0.000 1.098 360 I HN 0.037 nan 8.210 nan 0.000 0.428 361 R N 1.274 121.763 120.500 -0.017 0.000 2.395 361 R HA -0.066 4.274 4.340 0.000 0.000 0.203 361 R C 1.389 177.679 176.300 -0.016 0.000 1.076 361 R CA 0.921 57.011 56.100 -0.017 0.000 1.059 361 R CB 0.080 30.372 30.300 -0.013 0.000 0.860 361 R HN 0.395 nan 8.270 nan 0.000 0.476 362 A N -0.521 122.290 122.820 -0.015 0.000 1.995 362 A HA 0.059 4.380 4.320 0.000 0.000 0.200 362 A C 1.842 179.417 177.584 -0.015 0.000 1.566 362 A CA -0.200 51.829 52.037 -0.014 0.000 0.895 362 A CB -0.109 18.885 19.000 -0.011 0.000 1.046 362 A HN 0.164 nan 8.150 nan 0.000 0.523 363 R N 0.923 121.413 120.500 -0.016 0.000 2.159 363 R HA -0.051 4.290 4.340 0.000 0.000 0.237 363 R C 1.898 178.186 176.300 -0.019 0.000 1.131 363 R CA 1.935 58.025 56.100 -0.017 0.000 0.982 363 R CB -0.658 29.631 30.300 -0.019 0.000 0.868 363 R HN 0.471 nan 8.270 nan 0.000 0.453 364 A N -1.488 121.319 122.820 -0.022 0.000 1.874 364 A HA -0.056 4.264 4.320 0.000 0.000 0.214 364 A C 2.099 179.670 177.584 -0.022 0.000 1.189 364 A CA 1.720 53.742 52.037 -0.025 0.000 0.615 364 A CB -0.751 18.229 19.000 -0.033 0.000 0.830 364 A HN 0.394 nan 8.150 nan 0.000 0.443 365 T N -0.284 114.258 114.554 -0.019 0.000 2.915 365 T HA -0.072 4.278 4.350 0.000 0.000 0.269 365 T C 1.843 176.536 174.700 -0.012 0.000 1.071 365 T CA 1.830 63.921 62.100 -0.015 0.000 1.132 365 T CB -0.272 68.588 68.868 -0.013 0.000 0.878 365 T HN 0.521 nan 8.240 nan 0.000 0.479 366 T N 1.312 115.859 114.554 -0.013 0.000 2.901 366 T HA 0.039 4.389 4.350 0.000 0.000 0.252 366 T C 2.190 176.883 174.700 -0.011 0.000 1.035 366 T CA 0.439 62.532 62.100 -0.011 0.000 1.142 366 T CB -0.345 68.516 68.868 -0.011 0.000 0.869 366 T HN 0.106 nan 8.240 nan 0.000 0.442 367 V N 2.191 122.097 119.914 -0.013 0.000 2.568 367 V HA -0.179 3.941 4.120 0.000 0.000 0.253 367 V C 2.829 178.917 176.094 -0.010 0.000 1.072 367 V CA 1.504 63.797 62.300 -0.012 0.000 1.084 367 V CB -1.175 30.639 31.823 -0.015 0.000 0.676 367 V HN 0.520 nan 8.190 nan 0.000 0.469 368 A N 0.056 122.869 122.820 -0.011 0.000 1.986 368 A HA -0.265 4.055 4.320 0.000 0.000 0.220 368 A C 1.855 179.436 177.584 -0.005 0.000 1.171 368 A CA 2.085 54.117 52.037 -0.008 0.000 0.640 368 A CB -0.435 18.560 19.000 -0.008 0.000 0.811 368 A HN 0.622 nan 8.150 nan 0.000 0.451 369 D N -0.938 119.458 120.400 -0.007 0.000 2.340 369 D HA -0.029 4.611 4.640 0.000 0.000 0.220 369 D C 1.592 177.888 176.300 -0.007 0.000 1.039 369 D CA 1.321 55.317 54.000 -0.006 0.000 0.866 369 D CB -0.196 40.600 40.800 -0.007 0.000 0.913 369 D HN 0.648 nan 8.370 nan 0.000 0.523 370 T N -1.627 112.924 114.554 -0.006 0.000 3.107 370 T HA 0.093 4.443 4.350 0.000 0.000 0.249 370 T C 0.933 175.630 174.700 -0.004 0.000 1.096 370 T CA -0.339 61.757 62.100 -0.006 0.000 1.012 370 T CB 0.098 68.962 68.868 -0.007 0.000 0.977 370 T HN -0.148 nan 8.240 nan 0.000 0.527 371 I N 3.123 123.692 120.570 -0.003 0.000 2.496 371 I HA 0.307 4.477 4.170 0.000 0.000 0.285 371 I C 0.608 176.726 176.117 0.001 0.000 1.080 371 I CA -0.652 60.648 61.300 0.001 0.000 1.404 371 I CB 0.288 38.290 38.000 0.003 0.000 1.403 371 I HN 0.156 nan 8.210 nan 0.000 0.539 372 R N 5.123 125.625 120.500 0.003 0.000 2.489 372 R HA 0.225 4.565 4.340 0.000 0.000 0.287 372 R C 0.489 176.792 176.300 0.006 0.000 1.053 372 R CA -0.074 56.027 56.100 0.002 0.000 1.036 372 R CB 0.461 30.764 30.300 0.005 0.000 0.966 372 R HN 0.751 nan 8.270 nan 0.000 0.432 373 A N 2.421 125.241 122.820 -0.001 0.000 2.465 373 A HA 0.024 4.344 4.320 0.000 0.000 0.255 373 A C 0.456 178.036 177.584 -0.007 0.000 1.274 373 A CA -0.123 51.913 52.037 -0.001 0.000 0.920 373 A CB 0.150 19.145 19.000 -0.007 0.000 1.033 373 A HN 0.721 nan 8.150 nan 0.000 0.516 374 D N -1.546 118.849 120.400 -0.008 0.000 2.571 374 D HA 0.107 4.747 4.640 0.000 0.000 0.239 374 D C 1.204 177.489 176.300 -0.025 0.000 1.267 374 D CA 0.577 54.561 54.000 -0.026 0.000 0.823 374 D CB -0.329 40.448 40.800 -0.038 0.000 1.056 374 D HN 0.137 nan 8.370 nan 0.000 0.494 375 G N 1.881 110.699 108.800 0.029 0.000 2.469 375 G HA2 -0.366 3.595 3.960 0.000 0.000 0.219 375 G HA3 -0.366 3.595 3.960 0.000 0.000 0.219 375 G C 1.688 176.563 174.900 -0.042 0.000 1.150 375 G CA 2.089 47.252 45.100 0.105 0.000 0.763 375 G HN 0.434 nan 8.290 nan 0.000 0.561 376 T N -1.737 112.738 114.554 -0.133 0.000 2.867 376 T HA -0.088 4.262 4.350 0.000 0.000 0.268 376 T C 2.305 176.814 174.700 -0.318 0.000 1.057 376 T CA 1.959 63.833 62.100 -0.376 0.000 1.136 376 T CB -0.618 68.116 68.868 -0.223 0.000 0.874 376 T HN 0.175 nan 8.240 nan 0.000 0.466 377 T N 1.782 116.224 114.554 -0.187 0.000 2.812 377 T HA 0.007 4.357 4.350 0.000 0.000 0.264 377 T C 2.158 176.760 174.700 -0.163 0.000 1.042 377 T CA 1.042 63.050 62.100 -0.153 0.000 1.140 377 T CB -0.516 68.287 68.868 -0.107 0.000 0.870 377 T HN 0.237 nan 8.240 nan 0.000 0.445 378 V N 1.761 121.581 119.914 -0.157 0.000 2.407 378 V HA -0.161 3.959 4.120 0.000 0.000 0.248 378 V C 2.840 178.795 176.094 -0.231 0.000 1.055 378 V CA 1.686 63.889 62.300 -0.162 0.000 1.049 378 V CB -1.123 30.622 31.823 -0.131 0.000 0.662 378 V HN 0.515 nan 8.190 nan 0.000 0.455 379 A N -0.091 122.544 122.820 -0.309 0.000 1.930 379 A HA -0.034 4.286 4.320 0.000 0.000 0.217 379 A C 2.428 179.889 177.584 -0.206 0.000 1.175 379 A CA 1.842 53.648 52.037 -0.385 0.000 0.627 379 A CB -0.691 17.895 19.000 -0.690 0.000 0.815 379 A HN 0.545 nan 8.150 nan 0.000 0.443 380 A N -0.452 122.241 122.820 -0.213 0.000 1.877 380 A HA -0.219 4.101 4.320 0.000 0.000 0.216 380 A C 2.127 179.709 177.584 -0.003 0.000 1.186 380 A CA 1.706 53.683 52.037 -0.101 0.000 0.620 380 A CB -0.599 18.329 19.000 -0.120 0.000 0.822 380 A HN 0.646 nan 8.150 nan 0.000 0.443 381 Q N -0.470 119.302 119.800 -0.048 0.000 2.119 381 Q HA -0.020 4.320 4.340 0.000 0.000 0.201 381 Q C 2.027 178.066 176.000 0.065 0.000 0.972 381 Q CA 1.240 57.034 55.803 -0.016 0.000 0.847 381 Q CB -0.309 28.375 28.738 -0.091 0.000 0.903 381 Q HN 0.651 nan 8.270 nan 0.000 0.433 382 L N 0.332 121.560 121.223 0.007 0.000 2.191 382 L HA -0.187 4.153 4.340 0.000 0.000 0.212 382 L C 2.178 179.191 176.870 0.237 0.000 1.103 382 L CA 0.789 55.669 54.840 0.067 0.000 0.769 382 L CB -0.238 41.731 42.059 -0.150 0.000 0.908 382 L HN 0.286 nan 8.230 nan 0.000 0.438 383 L N -1.696 119.669 121.223 0.237 0.000 2.072 383 L HA -0.209 4.131 4.340 0.000 0.000 0.205 383 L C 2.498 179.465 176.870 0.162 0.000 1.079 383 L CA 1.033 56.000 54.840 0.212 0.000 0.752 383 L CB -0.434 41.709 42.059 0.140 0.000 0.906 383 L HN 0.174 nan 8.230 nan 0.000 0.436 384 F N 1.440 121.405 119.950 0.024 0.000 2.126 384 F HA -0.286 4.241 4.527 0.000 0.000 0.299 384 F C 2.224 178.036 175.800 0.020 0.000 1.096 384 F CA 1.829 59.835 58.000 0.009 0.000 1.255 384 F CB -0.218 38.778 39.000 -0.008 0.000 0.997 384 F HN 0.149 nan 8.300 nan 0.000 0.479 385 D N 0.525 121.120 120.400 0.325 0.000 2.117 385 D HA -0.171 4.469 4.640 0.000 0.000 0.197 385 D C 2.427 178.783 176.300 0.093 0.000 0.987 385 D CA 1.456 55.582 54.000 0.211 0.000 0.829 385 D CB -0.823 40.082 40.800 0.175 0.000 0.961 385 D HN 0.396 nan 8.370 nan 0.000 0.460 386 A N 1.036 123.915 122.820 0.099 0.000 1.849 386 A HA -0.196 4.124 4.320 0.000 0.000 0.217 386 A C 2.610 180.192 177.584 -0.003 0.000 1.202 386 A CA 1.993 54.067 52.037 0.061 0.000 0.629 386 A CB -1.044 18.001 19.000 0.075 0.000 0.834 386 A HN 0.138 nan 8.150 nan 0.000 0.447 387 V N 0.077 119.962 119.914 -0.048 0.000 2.317 387 V HA -0.290 3.830 4.120 0.000 0.000 0.251 387 V C 2.794 178.812 176.094 -0.126 0.000 1.065 387 V CA 2.515 64.754 62.300 -0.102 0.000 1.049 387 V CB -1.055 30.668 31.823 -0.166 0.000 0.651 387 V HN 0.575 nan 8.190 nan 0.000 0.450 388 S N -0.267 115.331 115.700 -0.172 0.000 2.356 388 S HA -0.066 4.404 4.470 0.000 0.000 0.223 388 S C 1.715 176.285 174.600 -0.049 0.000 1.032 388 S CA 1.516 59.632 58.200 -0.139 0.000 1.005 388 S CB -0.278 62.844 63.200 -0.131 0.000 0.867 388 S HN 0.434 nan 8.310 nan 0.000 0.449 389 L N 1.486 122.701 121.223 -0.014 0.000 1.932 389 L HA -0.089 4.251 4.340 0.000 0.000 0.213 389 L C 2.655 179.527 176.870 0.002 0.000 1.108 389 L CA 1.441 56.285 54.840 0.008 0.000 0.778 389 L CB -0.995 41.081 42.059 0.030 0.000 0.891 389 L HN 0.386 nan 8.230 nan 0.000 0.436 390 E N 1.030 121.234 120.200 0.008 0.000 2.393 390 E HA -0.116 4.234 4.350 0.000 0.000 0.201 390 E C 0.807 177.406 176.600 -0.001 0.000 1.025 390 E CA 1.009 57.413 56.400 0.008 0.000 0.856 390 E CB -0.394 29.315 29.700 0.015 0.000 0.771 390 E HN 0.447 nan 8.360 nan 0.000 0.526 391 K N 0.000 120.391 120.400 -0.015 0.000 2.780 391 K HA 0.000 4.320 4.320 0.000 0.000 0.191 391 K CA 0.000 56.275 56.287 -0.019 0.000 0.838 391 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 391 K HN 0.000 nan 8.250 nan 0.000 0.543